methyl 3-(2,2-dichloroacetamido)-5-(thiophen-3-yl)thiophene-2-carboxylate

• ChemBase ID: 81635
• Molecular Formular: C12H9Cl2NO3S2
• Molecular Mass: 350.24076
• Monoisotopic Mass: 348.94009051
• SMILES: s1c(c(cc1c1cscc1)NC(=O)C(Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1NC(=O)C(Cl)Cl)c1cscc1
• InChI: InChI=1S/C12H9Cl2NO3S2/c1-18-12(17)9-7(15-11(16)10(13)14)4-8(20-9)6-2-3-19-5-6/h2-5,10H,1H3,(H,15,16)
• InChIKey: NRDOWIDNYFAZNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,2-dichloroacetamido)-5-(thiophen-3-yl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(2,2-dichloroacetamido)-5-(thiophen-3-yl)thiophene-2-carboxylate
• Synonyms: methyl 3-[(2,2-dichloroacetyl)amino]-5-(3-thienyl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00112756
• PubChem SID: 162068754
• PubChem CID: 616526

CALCULATED PROPERTIES

• Acid pKa: 10.8700075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4832144
• LogD (pH = 7.4): 4.4830766
• Log P: 4.4832163
• Molar Refractivity: 81.8381 cm^3
• Polarizability: 31.74602 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true