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

• ChemBase编号: 786346
• 分子式: C22H28N2O4S2
• 平均质量: 448.59872
• 单一同位素质量: 448.14904939
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(CC2)Cc1ccccc1)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccccc1)CC(=C)C
• InChI: InChI=1S/C22H28N2O4S2/c1-5-24(13-16(2)3)30(26,27)22-20(21(25)28-4)18-11-12-23(15-19(18)29-22)14-17-9-7-6-8-10-17/h6-10H,2,5,11-15H2,1,3-4H3
• InChIKey: RNANVLSZYUMPEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-benzyl-2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-benzyl-2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-benzyl-2-{[ethyl(2-methyl-2-propen-1-yl)amino]sulfonyl}-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): 3.5767615
• LogD (pH = 7.4): 4.1315775
• Log P: 4.1461606
• 摩尔折射率: 120.7426 cm^3
• 极化性: 47.216835 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: 4.25
• LOG S: -3.11
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6