N-[2-acetyl-5-(4-chlorophenyl)thiophen-3-yl]-2-chloroacetamide

• ChemBase ID: 81601
• Molecular Formular: C14H11Cl2NO2S
• Molecular Mass: 328.21364
• Monoisotopic Mass: 326.98875496
• SMILES: s1c(c(cc1c1ccc(cc1)Cl)NC(=O)CCl)C(=O)C
• Canonical SMILES: ClCC(=O)Nc1cc(sc1C(=O)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H11Cl2NO2S/c1-8(18)14-11(17-13(19)7-15)6-12(20-14)9-2-4-10(16)5-3-9/h2-6H,7H2,1H3,(H,17,19)
• InChIKey: RCHMWQVJVPKYQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-acetyl-5-(4-chlorophenyl)thiophen-3-yl]-2-chloroacetamide
• IUPAC Traditional name: N-[2-acetyl-5-(4-chlorophenyl)thiophen-3-yl]-2-chloroacetamide
• Synonyms: N1-[2-acetyl-5-(4-chlorophenyl)-3-thienyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00111908
• PubChem SID: 162068720
• PubChem CID: 2777501

CALCULATED PROPERTIES

• Acid pKa: 11.618767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1168046
• LogD (pH = 7.4): 4.1167803
• Log P: 4.116805
• Molar Refractivity: 82.692 cm^3
• Polarizability: 32.28565 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true