methyl 2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-6-(3-fluorobenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 617842
• 分子式: C22H25FN2O5S2
• 平均质量: 480.5727032
• 单一同位素质量: 480.11889213
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(C(=O)c1cc(F)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(=C)C)CC)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O5S2/c1-5-25(12-14(2)3)32(28,29)22-19(21(27)30-4)17-9-10-24(13-18(17)31-22)20(26)15-7-6-8-16(23)11-15/h6-8,11H,2,5,9-10,12-13H2,1,3-4H3
• InChIKey: GADIZBIHZNCMTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-6-(3-fluorobenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-6-(3-fluorobenzoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[ethyl(2-methyl-2-propen-1-yl)amino]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): 3.645458
• LogD (pH = 7.4): 3.645458
• Log P: 3.645458
• 摩尔折射率: 121.2881 cm^3
• 极化性: 46.549896 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.23
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5