N-(3-acetylphenyl)-4-ethyl-5-methylthiophene-3-carboxamide

• ChemBase ID: 27434
• Molecular Formular: C16H17NO2S
• Molecular Mass: 287.37668
• Monoisotopic Mass: 287.09799979
• SMILES: c1(C(=O)Nc2cc(C(=O)C)ccc2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C16H17NO2S/c1-4-14-11(3)20-9-15(14)16(19)17-13-7-5-6-12(8-13)10(2)18/h5-9H,4H2,1-3H3,(H,17,19)
• InChIKey: QYWSEXLOXGVHFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419973
• PubChem SID: 160990741
• PubChem CID: 17349641

CALCULATED PROPERTIES

• Acid pKa: 10.473471
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0070667
• LogD (pH = 7.4): 4.0067225
• Log P: 4.007071
• Molar Refractivity: 83.7986 cm^3
• Polarizability: 30.697517 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false