N-(3-acetylphenyl)-1-benzothiophene-3-carboxamide

• ChemBase ID: 27438
• Molecular Formular: C17H13NO2S
• Molecular Mass: 295.35562
• Monoisotopic Mass: 295.06669966
• SMILES: c1(C(=O)Nc2cc(C(=O)C)ccc2)csc2c1cccc2
• Canonical SMILES: O=C(c1csc2c1cccc2)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C17H13NO2S/c1-11(19)12-5-4-6-13(9-12)18-17(20)15-10-21-16-8-3-2-7-14(15)16/h2-10H,1H3,(H,18,20)
• InChIKey: SLIKFWLNSIACHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: N-(3-acetylphenyl)-1-benzothiophene-3-carboxamide
• Synonyms: N-(3-Acetylphenyl)-1-benzothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03419977
• PubChem SID: 160990745
• PubChem CID: 17060313

CALCULATED PROPERTIES

• Acid pKa: 10.2999935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4987965
• LogD (pH = 7.4): 3.4982839
• Log P: 3.498803
• Molar Refractivity: 85.3344 cm^3
• Polarizability: 32.85803 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