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

• ChemBase ID: 26338
• Molecular Formular: C15H15ClN2O3S
• Molecular Mass: 338.8092
• Monoisotopic Mass: 338.04919103
• SMILES: c1(c(sc(c1C)C(=O)Nc1ccc(Cl)cc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C15H15ClN2O3S/c1-3-21-15(20)11-8(2)12(22-13(11)17)14(19)18-10-6-4-9(16)5-7-10/h4-7H,3,17H2,1-2H3,(H,18,19)
• InChIKey: STKCJIQMTZBUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01151538
• PubChem SID: 160989645
• PubChem CID: 694718

CALCULATED PROPERTIES

• Acid pKa: 11.292875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4428325
• LogD (pH = 7.4): 4.44278
• Log P: 4.442833
• Molar Refractivity: 88.9616 cm^3
• Polarizability: 32.73061 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false