N-(3-acetylphenyl)-5-methylthiophene-2-carboxamide

• ChemBase ID: 27510
• Molecular Formular: C14H13NO2S
• Molecular Mass: 259.32352
• Monoisotopic Mass: 259.06669966
• SMILES: c1(C(=O)Nc2cc(C(=O)C)ccc2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C14H13NO2S/c1-9-6-7-13(18-9)14(17)15-12-5-3-4-11(8-12)10(2)16/h3-8H,1-2H3,(H,15,17)
• InChIKey: DYIAHPIIHWOZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-(3-acetylphenyl)-5-methylthiophene-2-carboxamide
• Synonyms: N-(3-Acetylphenyl)-5-methylthiophene-2-carboxamide

Database IDs

• MDL Number: MFCD07670094
• PubChem SID: 160990817
• PubChem CID: 7770718

CALCULATED PROPERTIES

• Acid pKa: 10.132013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1815107
• LogD (pH = 7.4): 3.1807563
• Log P: 3.1815202
• Molar Refractivity: 73.9405 cm^3
• Polarizability: 27.107597 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