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

• ChemBase编号: 651893
• 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)c1cc(C(F)(F)F)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O5S2/c1-30-18(27)16-14-7-8-25(17(26)11-3-2-4-12(9-11)20(21,22)23)10-15(14)31-19(16)32(28,29)24-13-5-6-13/h2-4,9,13,24H,5-8,10H2,1H3
• InChIKey: PWCYOOPIKYKQDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclopropylsulfamoyl)-6-[3-(trifluoromethyl)benzoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclopropylsulfamoyl)-6-[3-(trifluoromethyl)benzoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclopropylamino)sulfonyl]-6-[3-(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): 3.2884033
• LogD (pH = 7.4): 3.1263554
• Log P: 3.291074
• 摩尔折射率: 111.1666 cm^3
• 极化性: 42.140503 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: -5.64
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4