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

• ChemBase ID: 26348
• Molecular Formular: C16H17ClN2O3S
• Molecular Mass: 352.83578
• Monoisotopic Mass: 352.06484109
• SMILES: c1(c(sc(c1C)C(=O)Nc1ccc(Cl)cc1)N)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(N)sc(c1C)C(=O)Nc1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H17ClN2O3S/c1-8(2)22-16(21)12-9(3)13(23-14(12)18)15(20)19-11-6-4-10(17)5-7-11/h4-8H,18H2,1-3H3,(H,19,20)
• InChIKey: XLLJMJZQFUEENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-5-{[(4-chlorophenyl)amino]-carbonyl}-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01922542
• PubChem SID: 160989655
• PubChem CID: 998145

CALCULATED PROPERTIES

• Acid pKa: 11.292744
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.8594074
• LogD (pH = 7.4): 4.859355
• Log P: 4.859408
• Molar Refractivity: 93.3804 cm^3
• Polarizability: 34.559097 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