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

• ChemBase编号: 757831
• 分子式: C20H20ClFN2O5S2
• 平均质量: 486.9646032
• 单一同位素质量: 486.04861965
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)c1c(cc(cc1)F)Cl)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C20H20ClFN2O5S2/c1-29-19(26)17-14-6-9-23(18(25)13-5-4-12(22)10-15(13)21)11-16(14)30-20(17)31(27,28)24-7-2-3-8-24/h4-5,10H,2-3,6-9,11H2,1H3
• InChIKey: XAWHEHDWKRYXNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-chloro-4-fluorobenzoyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-chloro-4-fluorobenzoyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2-chloro-4-fluorobenzoyl)-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): 3.3238811
• LogD (pH = 7.4): 3.3238811
• Log P: 3.3238811
• 摩尔折射率: 115.4406 cm^3
• 极化性: 44.413822 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: 3.57
• LOG S: -4.74
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3