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

• ChemBase ID: 27508
• Molecular Formular: C13H10ClNO2S
• Molecular Mass: 279.742
• Monoisotopic Mass: 279.01207725
• SMILES: c1(sc(cc1)Cl)C(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: Clc1ccc(s1)C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C13H10ClNO2S/c1-8(16)9-3-2-4-10(7-9)15-13(17)11-5-6-12(14)18-11/h2-7H,1H3,(H,15,17)
• InChIKey: HDSHZLZMDAJJQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04406400
• PubChem SID: 160990815
• PubChem CID: 4054491

CALCULATED PROPERTIES

• Acid pKa: 9.846654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3056817
• LogD (pH = 7.4): 3.3042274
• Log P: 3.3057
• Molar Refractivity: 72.8489 cm^3
• Polarizability: 27.315512 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