5-Methylthiophen-2-carboxaldehyde

  • GreenMolBD CID : 51
  • Molecular Formula : C6H6OS
  • Molecular Weight : 126.179
  • Exact Molecular Mass : 126.014
  • IUPAC Name : 5-methylthiophene-2-carbaldehyde
  • InChI : InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
  • InChI Key : VAUMDUIUEPIGHM-UHFFFAOYSA-N
  • Canonical SMILES : CC1=CC=C(S1)C=O
  • Isomeric SMILES : Cc1ccc(s1)C=O
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, 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; 5-disubstituted 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
1.86902 17.07 0 1 8 1 5 5 3.44435 158.333 129.051 0.79692

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-2.734931 2.8 -5.216 -9.59352 -0.83865 4.377

4. Compound Reactivity

DLP nRFG nLMR
4 0 2

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 1.47249 3825.3 0.105453 Mild Strong Moderate Non-Degradable 0.00952996 6.94302

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
5-METHYL-2-THIOPHENECARBOXALDEHYDE
13679-70-4
5-Methylthiophene-2-carbaldehyde
5-Methylthiophene-2-carboxaldehyde
5-Methyl-2-thiophenecarbaldehyde
2-Formyl-5-methylthiophene
5-Methyl-2-formylthiophene
2-Thiophenecarboxaldehyde, 5-methyl-
5-Methylthiophene-2-aldehyde
5-Methyl-2-thenaldehyde
5-Methyl-2-thiophencarboxaldehyde
5-Methyl-2-thiophene carboxaldehyde
UNII-UDF14S002L
thiophene, 2-Methyl, 5-formyl
5-METHYL-2-THIOPHENE-CARBOXALDEHYDE
Thiophen-2-carboxaldehyde, 5-methyl
UDF14S002L
VAUMDUIUEPIGHM-UHFFFAOYSA-N
5-Methly-2-thiophenecarboxaldehyde
5-Methyl-2-carboxaldehyde-thiophene
SBB004249
bread thiophene
FEMA No. 3209
NSC87542
EINECS 237-178-6
NSC 87542
PubChem5205
AC1L1VOP
AC1Q2MZL
timtec-bb sbb004249
ACMC-209c9w
DSSTox_CID_27169
DSSTox_RID_82170
DSSTox_GSID_47169
SCHEMBL40949
5-methylthiophene carbaldehyde
KSC494G7T
BIDD:GT0340
5-methyl-thiophene-2-aldehyde
5-methyl-2-thiophencarbaldehyde
5-methyl-2-thiphenecarbaldehyde
CHEMBL3186212
DTXSID0047169
CTK3J4379
KS-00000AYX
5-methyl-2-thiophenecarboxaldehyd
5-methyl-2-thiophene carbaldehyde
5-methyl-thiophene-2-carbaldehyde
MolPort-016-637-913
ZINC152265
5-methyl-thiophene-2-carboxaldehyde
Tox21_302636
ANW-20178
MFCD00005434
NSC-87542
AKOS000120440
AB00417
AC-7208
AN-9222
CS-W018539
LS20392
MCULE-5958342819
RP00826
RTR-004912
TRA0094366
5-Methyl-2-thiophenecarboxaldehyde, FG
5-Methylthiophene-2-carboxaldehyde 97%
NCGC00256921-01
5-Methyl-2-thiophenecarboxaldehyde, 98%
AJ-12709
AK-30245
AM803182
CJ-01137
HE000456
KB-43731
KB-43732
Q106
SC-00934
SY005122
ZB005134
CAS-13679-70-4
DB-003544
KB-198089
ST2406313
TL8000853
TR-004912
FT-0620676
M0911
ST45255793
A15213
S-7986
82918-EP2298758A1
82918-EP2298759A1
82918-EP2298772A1
82918-EP2305664A1
W-108999
5-Methyl-2-thiophenecarboxaldehyde, analytical standard
F2190-0598
InChI=1/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H
5-Methylthiophen-2-carboxaldehyde

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
5-Methylthiophen-2-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
26 GLI family zinc finger 3 GLI3 Homo sapiens 48.5577 1259369
26 GLI family zinc finger 3 GLI3 Homo sapiens 48.5577 1259392
58 heat shock protein family B (small) member 1 HSPB1 Homo sapiens 48.9662 743228
58 heat shock protein family B (small) member 1 HSPB1 Homo sapiens 54.941 743210
85 Jun proto-oncogene, AP-1 transcription factor subunit JUN Homo sapiens 61.6448 1159526
51 retinoic acid receptor alpha RARA Homo sapiens 30.6379 1159552
51 retinoic acid receptor alpha RARA Homo sapiens 40.8562 1159555
54 retinoid X receptor alpha RXRA Homo sapiens 61.6448 1159527

10. Chemical Vendors

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