2-Acetyl-5-methylthiophene

Details

• Internal ID: c90a70b6-2cdf-40fe-8068-bd24baf316ed
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-(5-methylthiophen-2-yl)ethanone
• SMILES (Canonical): CC1=CC=C(S1)C(=O)C
• SMILES (Isomeric): CC1=CC=C(S1)C(=O)C
• InChI: InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
• InChI Key: YOSDTJYMDAEEAZ-UHFFFAOYSA-N
• Popularity: 29 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₈OS
• Molecular Weight: 140.20 g/mol
• Exact Mass: 140.02958605 g/mol
• Topological Polar Surface Area (TPSA): 45.30 Ų
• XlogP: 2.00

Synonyms

• 13679-74-8
• 1-(5-methylthiophen-2-yl)ethanone
• Ethanone, 1-(5-methyl-2-thienyl)-
• 1-(5-Methyl-2-thienyl)ethan-1-one
• Ketone, methyl 5-methyl-2-thienyl
• Methylthienylcetone
• 1-(5-Methyl-2-thienyl)ethanone
• 2-methyl-5-acetylthiophene
• 5-methyl-2-acetylthiophene
• 1-(5-METHYLTHIOPHEN-2-YL)ETHAN-1-ONE
• Methyl 5-methyl-2-thienyl ketone
• 1-(5-Methyl-thiophen-2-yl)-ethanone
• Thiophene, 2-acetyl-5-methyl
• 2HS3I278W9
• MFCD00014529
• Methylthienylcetone [French]
• BRN 0110854
• EINECS 237-181-2
• UNII-2HS3I278W9
• AI3-15900
• -Methyl-5-acetylthiophene
• SCHEMBL3351
• 5-17-09-00425 (Beilstein Handbook Reference)
• FEMA NO. 4643
• YOSDTJYMDAEEAZ-UHFFFAOYSA-
• DTXSID10159932
• CHEBI:173589
• 2-Acetyl-5-methylthiophene, 98%
• 1-(5-Methyl-2-thienyl)-Ethanone
• GEO-00037
• AKOS000200731
• AB01148
• CS-W002097
• PS-6271
• 1-(5-Methyl-2-thienyl)ethanone, 9CI
• 5-METHYL-2-THIENYL METHYL KETONE
• SY016983
• A1181
• FT-0610963
• EN300-12177
• A807135
• W-200109
• Q27254761
• Z85917520
• InChI=1/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.66%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.63%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.93%	85.30%
CHEMBL3401	O75469	Pregnane X receptor	84.41%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.07%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.38%	95.56%

Plants that contains it

• Coffea arabica

Cross-Links

• PubChem: 83655
• LOTUS: LTS0188125
• wikiData: Q27254761