methyl 6-(2,3-difluorobenzoyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 550026
• 分子式: C20H20F2N2O5S2
• 平均质量: 470.5100064
• 单一同位素质量: 470.07817019
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)c1c(c(F)ccc1)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C20H20F2N2O5S2/c1-29-19(26)16-12-7-10-23(18(25)13-5-4-6-14(21)17(13)22)11-15(12)30-20(16)31(27,28)24-8-2-3-9-24/h4-6H,2-3,7-11H2,1H3
• InChIKey: HQWNUIVCIJUFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2,3-difluorobenzoyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2,3-difluorobenzoyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2,3-difluorobenzoyl)-2-(1-pyrrolidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8625383
• LogD (pH = 7.4): 2.8625383
• Log P: 2.8625383
• 摩尔折射率: 110.8522 cm^3
• 极化性: 42.235203 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.31
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3