methyl 2-amino-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

• ChemBase ID: 26328
• Molecular Formular: C14H13ClN2O3S
• Molecular Mass: 324.78262
• Monoisotopic Mass: 324.03354097
• SMILES: c1(c(sc(c1C)C(=O)Nc1ccc(Cl)cc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1C)C(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C14H13ClN2O3S/c1-7-10(14(19)20-2)12(16)21-11(7)13(18)17-9-5-3-8(15)4-6-9/h3-6H,16H2,1-2H3,(H,17,18)
• InChIKey: PXSAQGWLDPSZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• Synonyms: Methyl 2-amino-5-{[(4-chlorophenyl)amino]-carbonyl}-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01921934
• PubChem SID: 160989635
• PubChem CID: 2756388

CALCULATED PROPERTIES

• Acid pKa: 11.293007
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0860243
• LogD (pH = 7.4): 4.0859723
• Log P: 4.086025
• Molar Refractivity: 84.213 cm^3
• Polarizability: 30.90389 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false