2,5-Dimethylthiophen-3-carboxaldehyde

  • GreenMolBD CID : 59
  • Molecular Formula : C7H8OS
  • Molecular Weight : 140.206
  • Exact Molecular Mass : 140.03
  • IUPAC Name : 2,5-dimethylthiophene-3-carbaldehyde
  • InChI : InChI=1S/C7H8OS/c1-5-3-7(4-8)6(2)9-5/h3-4H,1-2H3
  • InChI Key : WVIQPBIZBQRJAD-UHFFFAOYSA-N
  • Canonical SMILES : CC1=CC(=C(S1)C)C=O
  • Isomeric SMILES : Cc1cc(c(s1)C)C=O
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- and C5-positions.

1.2. Taxonomy Tree

1.3. Alternative Parent

Aryl-aldehydes; Heteroaromatic compounds; Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

2; 3; 5-trisubstituted thiophene; Aryl-aldehyde; Heteroaromatic compound; Organic oxygen compound; Organic oxide; Hydrocarbon derivative; Organooxygen compound; Aldehyde; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
2.17744 17.07 0 1 9 1 5 5 3.91805 182.763 146.284 0.767148

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-42.470058 2.56 -4.991 -9.37484 -0.60645 4.384

4. Compound Reactivity

DLP nRFG nLMR
2 0 3

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Non-Mutagen Non-Toxic 2.49161 7945.98 0.167688 Mild Strong Moderate Non-Degradable 0.0119664 14.0616

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
2,5-dimethylthiophene-3-carbaldehyde
26421-44-3
2,5-dimethylthiophene-3-carboxaldehyde
2,5-dimethyl-3-formylthiophene
2,5-Dimethyl-thiophene-3-carbaldehyde
WVIQPBIZBQRJAD-UHFFFAOYSA-N
2,5-dimethyl-3-thiophenecarbaldehyde
SBB009464
2,5-dimethyl-3-thiophenecarboxaldehyde
BAS 10156630
AC1MC7AO
AC1Q2IIU
SCHEMBL1834958
CTK1A1394
DTXSID70376426
MolPort-000-888-974
KS-00000F9S
ZINC2581119
MFCD03426895
STK349491
AKOS000307380
CD-1808
MCULE-3847397675
QC-6108
RP20625
VT20052
2,5-dimethyl-thiophene-3-carboxaldehyde
3-Thiophenecarboxaldehyde, 2,5-dimethyl
AJ-42987
AK142164
HE010145
KB-18065
DB-008139
TR-011994
BB 0259568
FT-0600557
ST45091731
Z5494
Y-0662
A818436
2,5-Dimethylthiophene-3-carboxaldehyde, AldrichCPR
I09-1589
2,5-Dimethylthiophen-3-carboxaldehyde

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2,5-Dimethylthiophen-3-carboxaldehyde
Abelmoschus esculentus (L.) Moench Pod 3

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
208824403Angene ChemicalSource URLSource DetailAGN-PC-0KKP1TSource Record URL
174551746WutechSource URLSource DetailRP20625Source Record URL
206261171Vesino Industrial Co., LtdSource URLSource DetailVT20052Source Record URL
342419164Wubei-BiochemSource URLSource DetailWU018391CASource Record URL
126597860ChemMolSource URLSource Detail51500557Source Record URL
241046149ChemMolSource URLSource Detail99055253Source Record URL
143398868TimTecSource URLSource DetailSBB009464Source Record URL
144027603TimTecSource URLSource DetailST45091731Source Record URL
315500077Bide Pharmatech Ltd.Source URLSource DetailBD10578Source Record URL
136340942SYNCHEM OHGSource URLSource Detail65823Source Record URL
329778888Sigma-AldrichSource URLSource DetailCDS001701_ALDRICHSource Record URL
355208571Key Organics/BIONETSource URLSource DetailDS-7493Source Record URL
4115415ASINEXSource URLSource DetailBAS 10156630Source Record URL
346431526King ScientificSource URLSource DetailKS-00000F9SSource Record URL
256571175ZINCSource URLSource DetailZINC2581119Source Record URL
164192751CEGChemSource URLSource DetailQC-6108Source Record URL
313484849ChemhereSource URLSource DetailAchem091600Source Record URL
249535207ChemhereSource URLSource DetailPubchem21398Source Record URL
318046570iChemical Technology USA IncSource URLSource DetailEBD47948Source Record URL
249768608Day BiochemSource URLSource DetailDAYBIOCHEM19814Source Record URL
249795395Day BiochemSource URLSource DetailDAYBIOCHEM46601Source Record URL
111369311ABI ChemSource URLSource DetailAC1MC7AOSource Record URL
117409802ABI ChemSource URLSource DetailAC1Q2IIUSource Record URL
185966597Aurum Pharmatech LLCSource URLSource DetailY-0662Source Record URL
316465889abcr GmbHSource URLSource DetailAB247117Source Record URL
255470494OXCHEM CORPORATIONSource URLSource DetailAX8010578Source Record URL
374011947Combi-BlocksSource URLSource DetailHC-4382Source Record URL
223552158A&J Pharmtech CO., LTD.Source URLSource DetailAJ-42987Source Record URL
201505096Debye Scientific Co., LtdSource URLSource DetailDB-008139Source Record URL
165421390MculeSource URLSource DetailMCULE-3847397675Source Record URL
252367432AHH Chemical co.,ltdSource URLSource DetailMT-11073Source Record URL
160979398Chembase.cnSource URLSource Detail16091Source Record URL
162126318Nanjing KaimuboSource URLSource DetailKB-18065Source Record URL
3627591801717 CheMall CorporationSource URLSource DetailBG04444706Source Record URL
3613868861717 CheMall CorporationSource URLSource DetailBG05033232Source Record URL
3603458471717 CheMall CorporationSource URLSource DetailBG07187135Source Record URL
164785737Finetech Industry LimitedSource URLSource DetailFT-0600557Source Record URL
249727296ChangChemSource URLSource DetailCD-1808Source Record URL
347796262Alfa ChemistrySource URLSource Detail26421-44-3Source Record URL
374164649AA BLOCKSSource URLSource DetailAA002T2ZSource Record URL
117660929Oakwood ProductsSource URLSource Detail031305Source Record URL
99298956ISpharmSource URLSource DetailI09-1589Source Record URL
348937327Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0455478Source Record URL
131307975Amadis ChemicalSource URLSource DetailA818436Source Record URL
289488936Aurora Fine Chemicals LLCSource URLSource DetailK01.657.265Source Record URL
313051341MolepediaSource URLSource DetailM10193813PSource Record URL
88536963MolPortSource URLSource DetailMolPort-000-888-974Source Record URL
3190952ChemExper Chemical DirectorySource URLSource DetailHidH`A@HrQQQWJiff@@Source Record URL
163588073EDASA Scientific Compounds June 2013Source URLSource DetailBB 0259568Source Record URL
318606745Chem-Space.com DatabaseSource URLSource DetailCSC000745318Source Record URL
346666078LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00123890Source Record URL
135567067TractusSource URLSource DetailTR-011994Source Record URL
275952014BePharm Ltd.Source URLSource DetailB10578Source Record URL
104854589AKos Consulting & SolutionsSource URLSource DetailAKOS000307380Source Record URL
162496158ChemTikSource URLSource DetailCTK1A1394Source Record URL
252561581AK Scientific, Inc. (AKSCI)Source URLSource DetailZ5494Source Record URL
57986505Vitas-M LaboratorySource URLSource DetailSTK349491Source Record URL
340588188Activate ScientificSource URLSource DetailAS48898Source Record URL
322086486Pi ChemicalsSource URLSource DetailPI-29416Source Record URL