ethyl 4-amino-5-(4-chloro-3-nitrobenzoyl)-2-{[2-(trifluoromethyl)phenyl]amino}thiophene-3-carboxylate

• ChemBase ID: 95951
• Molecular Formular: C21H15ClF3N3O5S
• Molecular Mass: 513.8741096
• Monoisotopic Mass: 513.03730394
• SMILES: s1c(c(c(c1C(=O)c1cc(c(cc1)Cl)[N+](=O)[O-])N)C(=O)OCC)Nc1c(cccc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1c(sc(c1N)C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H15ClF3N3O5S/c1-2-33-20(30)15-16(26)18(17(29)10-7-8-12(22)14(9-10)28(31)32)34-19(15)27-13-6-4-3-5-11(13)21(23,24)25/h3-9,27H,2,26H2,1H3
• InChIKey: UGKAUCAWOPUFHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-5-(4-chloro-3-nitrobenzoyl)-2-{[2-(trifluoromethyl)phenyl]amino}thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 4-amino-5-(4-chloro-3-nitrobenzoyl)-2-{[2-(trifluoromethyl)phenyl]amino}thiophene-3-carboxylate
• Synonyms: ethyl 4-amino-5-(4-chloro-3-nitrobenzoyl)-2-[2-(trifluoromethyl)anilino]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD00206829
• PubChem SID: 162082600
• PubChem CID: 2780694

CALCULATED PROPERTIES

• Acid pKa: 11.411908
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 8.504638
• LogD (pH = 7.4): 8.504597
• Log P: 8.504639
• Molar Refractivity: 120.747 cm^3
• Polarizability: 43.94075 Å^3
• Polar Surface Area: 127.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false