methyl 2-(2-chloroacetamido)-4-(2-chlorophenyl)thiophene-3-carboxylate

• ChemBase ID: 252356
• Molecular Formular: C14H11Cl2NO3S
• Molecular Mass: 344.21304
• Monoisotopic Mass: 342.98366958
• SMILES: c1(c(scc1c1c(Cl)cccc1)NC(=O)CCl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(scc1c1ccccc1Cl)NC(=O)CCl
• InChI: InChI=1S/C14H11Cl2NO3S/c1-20-14(19)12-9(8-4-2-3-5-10(8)16)7-21-13(12)17-11(18)6-15/h2-5,7H,6H2,1H3,(H,17,18)
• InChIKey: FDMNMCYYOMEILT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)-4-(2-chlorophenyl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)-4-(2-chlorophenyl)thiophene-3-carboxylate
• Synonyms: methyl 2-[(chloroacetyl)amino]-4-(2-chlorophenyl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02853978
• PubChem SID: 164308266
• PubChem CID: 25323351

CALCULATED PROPERTIES

• Acid pKa: 9.911201
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5994687
• LogD (pH = 7.4): 4.598215
• Log P: 4.599485
• Molar Refractivity: 83.9062 cm^3
• Polarizability: 33.023834 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.304

Product Information

• Purity: 95%