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

• ChemBase编号: 95951
• 分子式: C21H15ClF3N3O5S
• 平均质量: 513.8741096
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: ethyl 4-amino-5-(4-chloro-3-nitrobenzoyl)-2-{[2-(trifluoromethyl)phenyl]amino}thiophene-3-carboxylate
• IUPAC传统名: ethyl 4-amino-5-(4-chloro-3-nitrobenzoyl)-2-{[2-(trifluoromethyl)phenyl]amino}thiophene-3-carboxylate
• 别名: ethyl 4-amino-5-(4-chloro-3-nitrobenzoyl)-2-[2-(trifluoromethyl)anilino]thiophene-3-carboxylate

登记号

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

理论计算性质

• Acid pKa: 11.411908
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 8.504638
• LogD (pH = 7.4): 8.504597
• Log P: 8.504639
• 摩尔折射率: 120.747 cm^3
• 极化性: 43.94075 Å^3
• 极化表面积: 127.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false