ethyl 2-(2,2-dichloroacetamido)-4-methylthiophene-3-carboxylate

• ChemBase ID: 81565
• Molecular Formular: C10H11Cl2NO3S
• Molecular Mass: 296.17024
• Monoisotopic Mass: 294.98366958
• SMILES: N(c1c(c(cs1)C)C(=O)OCC)C(=O)C(Cl)Cl
• Canonical SMILES: CCOC(=O)c1c(scc1C)NC(=O)C(Cl)Cl
• InChI: InChI=1S/C10H11Cl2NO3S/c1-3-16-10(15)6-5(2)4-17-9(6)13-8(14)7(11)12/h4,7H,3H2,1-2H3,(H,13,14)
• InChIKey: JWXPKNCEIRZGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,2-dichloroacetamido)-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2,2-dichloroacetamido)-4-methylthiophene-3-carboxylate
• Synonyms: ethyl 2-[(2,2-dichloroacetyl)amino]-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD00122071
• PubChem SID: 162068684
• PubChem CID: 2777458

CALCULATED PROPERTIES

• Acid pKa: 9.655589
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9626
• LogD (pH = 7.4): 3.9603446
• Log P: 3.9626288
• Molar Refractivity: 68.9776 cm^3
• Polarizability: 25.8227 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true