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

• ChemBase编号: 749263
• 分子式: C23H28N2O6S2
• 平均质量: 492.60822
• 单一同位素质量: 492.13887863
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(C(=O)c1cc(OC)ccc1)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1cccc(c1)OC)CC(=C)C
• InChI: InChI=1S/C23H28N2O6S2/c1-6-25(13-15(2)3)33(28,29)23-20(22(27)31-5)18-10-11-24(14-19(18)32-23)21(26)16-8-7-9-17(12-16)30-4/h7-9,12H,2,6,10-11,13-14H2,1,3-5H3
• InChIKey: RUGSGVGVTHCTLY-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-methoxybenzoyl)-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-methoxybenzoyl)-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-methoxybenzoyl)-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): 3.345085
• LogD (pH = 7.4): 3.345085
• Log P: 3.345085
• 摩尔折射率: 127.5349 cm^3
• 极化性: 49.355915 Å^3
• 极化表面积: 93.22 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: 7
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.63
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 5