N-(2-acetyl-5-phenylthiophen-3-yl)-2-chloroacetamide

• ChemBase ID: 81632
• Molecular Formular: C14H12ClNO2S
• Molecular Mass: 293.76858
• Monoisotopic Mass: 293.02772731
• SMILES: s1c(c(cc1c1ccccc1)NC(=O)CCl)C(=O)C
• Canonical SMILES: ClCC(=O)Nc1cc(sc1C(=O)C)c1ccccc1
• InChI: InChI=1S/C14H12ClNO2S/c1-9(17)14-11(16-13(18)8-15)7-12(19-14)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,16,18)
• InChIKey: HQZNQOLGAVPZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetyl-5-phenylthiophen-3-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(2-acetyl-5-phenylthiophen-3-yl)-2-chloroacetamide
• Synonyms: N1-(2-acetyl-5-phenylthien-3-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00114208
• PubChem SID: 162068751
• PubChem CID: 2777548

CALCULATED PROPERTIES

• Acid pKa: 11.618763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.51276
• LogD (pH = 7.4): 3.5127354
• Log P: 3.5127604
• Molar Refractivity: 77.8872 cm^3
• Polarizability: 30.386925 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true