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

• ChemBase编号: 383209
• 分子式: C23H29FN2O5S2
• 平均质量: 496.6151632
• 单一同位素质量: 496.15019226
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(Cc1c(ccc(c1)OC)F)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cc(OC)ccc1F)CC(=C)C
• InChI: InChI=1S/C23H29FN2O5S2/c1-6-26(12-15(2)3)33(28,29)23-21(22(27)31-5)18-9-10-25(14-20(18)32-23)13-16-11-17(30-4)7-8-19(16)24/h7-8,11H,2,6,9-10,12-14H2,1,3-5H3
• InChIKey: QCRWGJJLYXAWRQ-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-[(2-fluoro-5-methoxyphenyl)methyl]-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-[(2-fluoro-5-methoxyphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[ethyl(2-methyl-2-propen-1-yl)amino]sulfonyl}-6-(2-fluoro-5-methoxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9593675
• LogD (pH = 7.4): 4.1285453
• Log P: 4.1311913
• 摩尔折射率: 127.4222 cm^3
• 极化性: 49.468323 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.45
• LOG S: -2.98
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6