methyl 2-(phenylsulfamoyl)-6-[(3,4,5-trifluorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 443137
• 分子式: C22H19F3N2O4S2
• 平均质量: 496.5224696
• 单一同位素质量: 496.07383376
• SMILES: c1(S(=O)(=O)Nc2ccccc2)c(c2c(s1)CN(Cc1cc(c(c(c1)F)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C22H19F3N2O4S2/c1-31-21(28)19-15-7-8-27(11-13-9-16(23)20(25)17(24)10-13)12-18(15)32-22(19)33(29,30)26-14-5-3-2-4-6-14/h2-6,9-10,26H,7-8,11-12H2,1H3
• InChIKey: XGNDBKPBPUHCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(phenylsulfamoyl)-6-[(3,4,5-trifluorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(phenylsulfamoyl)-6-[(3,4,5-trifluorophenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(anilinosulfonyl)-6-(3,4,5-trifluorobenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.763439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4202456
• LogD (pH = 7.4): 3.7945812
• Log P: 4.4210033
• 摩尔折射率: 118.0794 cm^3
• 极化性: 45.220394 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 4.63
• LOG S: -4.63
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5