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

• ChemBase编号: 376195
• 分子式: C24H29N3O4S2
• 平均质量: 487.63476
• 单一同位素质量: 487.15994842
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(Cc1[nH]c3c(c1)cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(=C)C)CC)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H29N3O4S2/c1-5-27(13-16(2)3)33(29,30)24-22(23(28)31-4)19-10-11-26(15-21(19)32-24)14-18-12-17-8-6-7-9-20(17)25-18/h6-9,12,25H,2,5,10-11,13-15H2,1,3-4H3
• InChIKey: LEMIYVNTKCKZEE-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-(1H-indol-2-ylmethyl)-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-(1H-indol-2-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[ethyl(2-methyl-2-propen-1-yl)amino]sulfonyl}-6-(1H-indol-2-ylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.660433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7847497
• LogD (pH = 7.4): 4.157334
• Log P: 4.1649237
• 摩尔折射率: 131.7066 cm^3
• 极化性: 52.40088 Å^3
• 极化表面积: 82.71 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: 1
• Log P: 4.24
• LOG S: -4.45
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 6