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

• ChemBase ID: 57704
• Molecular Formular: C15H15ClN2O3S
• Molecular Mass: 338.8092
• Monoisotopic Mass: 338.04919103
• SMILES: c1(c(sc(c1C)C(=O)Nc1c(Cl)cccc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C15H15ClN2O3S/c1-3-21-15(20)11-8(2)12(22-13(11)17)14(19)18-10-7-5-4-6-9(10)16/h4-7H,3,17H2,1-2H3,(H,18,19)
• InChIKey: ITXFMDLPXNTRBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01151610
• PubChem SID: 162062467
• PubChem CID: 44247274

CALCULATED PROPERTIES

• Acid pKa: 10.411275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4428277
• LogD (pH = 7.4): 4.442431
• Log P: 4.442833
• Molar Refractivity: 88.9616 cm^3
• Polarizability: 32.74641 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