methyl 2-(cyclopropylsulfamoyl)-6-[2-(trifluoromethyl)benzoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 342415
• 分子式: C20H19F3N2O5S2
• 平均质量: 488.5004696
• 单一同位素质量: 488.06874838
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(C(=O)c1c(C(F)(F)F)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O5S2/c1-30-18(27)16-13-8-9-25(17(26)12-4-2-3-5-14(12)20(21,22)23)10-15(13)31-19(16)32(28,29)24-11-6-7-11/h2-5,11,24H,6-10H2,1H3
• InChIKey: SRKKEXKFGNBBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclopropylsulfamoyl)-6-[2-(trifluoromethyl)benzoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclopropylsulfamoyl)-6-[2-(trifluoromethyl)benzoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclopropylamino)sulfonyl]-6-[2-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6569157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2884035
• LogD (pH = 7.4): 3.1263554
• Log P: 3.291074
• 摩尔折射率: 111.1666 cm^3
• 极化性: 42.14159 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.42
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4