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

• ChemBase编号: 366957
• 分子式: C23H30N2O4S2
• 平均质量: 462.6253
• 单一同位素质量: 462.16469945
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(CC2)Cc1ccc(cc1)C)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(cc1)C)CC(=C)C
• InChI: InChI=1S/C23H30N2O4S2/c1-6-25(13-16(2)3)31(27,28)23-21(22(26)29-5)19-11-12-24(15-20(19)30-23)14-18-9-7-17(4)8-10-18/h7-10H,2,6,11-15H2,1,3-5H3
• InChIKey: PPRUDHUZMMOVDY-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-[(4-methylphenyl)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-[(4-methylphenyl)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-(4-methylbenzyl)-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): 4.0637937
• LogD (pH = 7.4): 4.6437697
• Log P: 4.6595817
• 摩尔折射率: 125.7838 cm^3
• 极化性: 48.978313 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.74
• LOG S: -3.71
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6