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

• ChemBase ID: 27512
• Molecular Formular: C14H13NO2S
• Molecular Mass: 259.32352
• Monoisotopic Mass: 259.06669966
• SMILES: C(=O)(c1c(ccs1)C)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(c1sccc1C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C14H13NO2S/c1-9-6-7-18-13(9)14(17)15-12-5-3-4-11(8-12)10(2)16/h3-8H,1-2H3,(H,15,17)
• InChIKey: GRLYUBNLDBYPSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03758983
• PubChem SID: 160990819
• PubChem CID: 2491163

CALCULATED PROPERTIES

• Acid pKa: 10.162033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.049072
• LogD (pH = 7.4): 3.0483677
• Log P: 3.0490808
• Molar Refractivity: 73.9254 cm^3
• Polarizability: 27.1039 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