2-chloro-N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]acetamide

• ChemBase ID: 86508
• Molecular Formular: C15H13Cl2NO2S
• Molecular Mass: 342.24022
• Monoisotopic Mass: 341.00440502
• SMILES: s1c(c(c(c1C)C)C(=O)c1ccc(cc1)Cl)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)c1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C15H13Cl2NO2S/c1-8-9(2)21-15(18-12(19)7-16)13(8)14(20)10-3-5-11(17)6-4-10/h3-6H,7H2,1-2H3,(H,18,19)
• InChIKey: SLIAPOPSOWGOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]acetamide
• Synonyms: N1-[3-(4-chlorobenzoyl)-4,5-dimethyl-2-thienyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00177534
• PubChem SID: 162073624
• PubChem CID: 737235

CALCULATED PROPERTIES

• Acid pKa: 10.253708
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5674105
• LogD (pH = 7.4): 5.56684
• Log P: 5.5674176
• Molar Refractivity: 87.4177 cm^3
• Polarizability: 32.819283 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false