N-(4-acetylphenyl)-5-ethylthiophene-3-carboxamide

• ChemBase ID: 27441
• Molecular Formular: C15H15NO2S
• Molecular Mass: 273.3501
• Monoisotopic Mass: 273.08234973
• SMILES: c1(C(=O)Nc2ccc(C(=O)C)cc2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H15NO2S/c1-3-14-8-12(9-19-14)15(18)16-13-6-4-11(5-7-13)10(2)17/h4-9H,3H2,1-2H3,(H,16,18)
• InChIKey: UOOLPUAHAMOQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419980
• PubChem SID: 160990748
• PubChem CID: 17349676

CALCULATED PROPERTIES

• Acid pKa: 11.02084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4936483
• LogD (pH = 7.4): 3.4935508
• Log P: 3.4936495
• Molar Refractivity: 78.6804 cm^3
• Polarizability: 28.941538 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