N-(3-acetylphenyl)-4,5-dimethylthiophene-3-carboxamide

• ChemBase ID: 27432
• Molecular Formular: C15H15NO2S
• Molecular Mass: 273.3501
• Monoisotopic Mass: 273.08234973
• SMILES: c1(C(=O)Nc2cc(C(=O)C)ccc2)c(c(sc1)C)C
• Canonical SMILES: O=C(c1csc(c1C)C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C15H15NO2S/c1-9-11(3)19-8-14(9)15(18)16-13-6-4-5-12(7-13)10(2)17/h4-8H,1-3H3,(H,16,18)
• InChIKey: VQYDUJNJCRFCDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-4,5-dimethylthiophene-3-carboxamide
• IUPAC Traditional name: N-(3-acetylphenyl)-4,5-dimethylthiophene-3-carboxamide
• Synonyms: N-(3-Acetylphenyl)-4,5-dimethylthiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03419971
• PubChem SID: 160990739
• PubChem CID: 17349374

CALCULATED PROPERTIES

• Acid pKa: 10.485635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.562498
• LogD (pH = 7.4): 3.5621636
• Log P: 3.5625024
• Molar Refractivity: 79.1976 cm^3
• Polarizability: 28.85881 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false