methyl 2-[bis(prop-2-en-1-yl)sulfamoyl]-6-{[4-(dimethylamino)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 533931
• 分子式: C24H31N3O4S2
• 平均质量: 489.65064
• 单一同位素质量: 489.17559849
• SMILES: c1(S(=O)(=O)N(CC=C)CC=C)c(c2c(s1)CN(CC2)Cc1ccc(N(C)C)cc1)C(=O)OC
• Canonical SMILES: C=CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(cc1)N(C)C)CC=C
• InChI: InChI=1S/C24H31N3O4S2/c1-6-13-27(14-7-2)33(29,30)24-22(23(28)31-5)20-12-15-26(17-21(20)32-24)16-18-8-10-19(11-9-18)25(3)4/h6-11H,1-2,12-17H2,3-5H3
• InChIKey: MSTRFEONXGYJJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[bis(prop-2-en-1-yl)sulfamoyl]-6-{[4-(dimethylamino)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[bis(prop-2-en-1-yl)sulfamoyl]-6-{[4-(dimethylamino)phenyl]methyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diallylamino)sulfonyl]-6-[4-(dimethylamino)benzyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Log P: 4.385285
• 摩尔折射率: 135.3033 cm^3
• 极化性: 51.795605 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7300465
• LogD (pH = 7.4): 4.367365

Provided by Chembridge

• Log P: 4.26
• LOG S: -3.79
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0