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

• ChemBase编号: 850592
• 分子式: C20H23FN2O5S2
• 平均质量: 454.5354232
• 单一同位素质量: 454.10324207
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(C(=O)c1cc(F)ccc1)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1cccc(c1)F)CC
• InChI: InChI=1S/C20H23FN2O5S2/c1-4-23(5-2)30(26,27)20-17(19(25)28-3)15-9-10-22(12-16(15)29-20)18(24)13-7-6-8-14(21)11-13/h6-8,11H,4-5,9-10,12H2,1-3H3
• InChIKey: ZTPIFKNYOHVAPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-(3-fluorobenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-(3-fluorobenzoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-(3-fluorobenzoyl)-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): 3.027655
• LogD (pH = 7.4): 3.027655
• Log P: 3.027655
• 摩尔折射率: 112.592 cm^3
• 极化性: 43.15021 Å^3
• 极化表面积: 83.99 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: 0
• Log P: 3.26
• LOG S: -3.45
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3