methyl 2-(ethylsulfamoyl)-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 595665
• 分子式: C21H26N2O4S2
• 平均质量: 434.57214
• 单一同位素质量: 434.13339932
• SMILES: c1(c(c2c(s1)CN(C/C(=C/c1ccccc1)/C)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C21H26N2O4S2/c1-4-22-29(25,26)21-19(20(24)27-3)17-10-11-23(14-18(17)28-21)13-15(2)12-16-8-6-5-7-9-16/h5-9,12,22H,4,10-11,13-14H2,1-3H3/b15-12+
• InChIKey: HDWOLVHZCHFXES-NTCAYCPXSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(ethylsulfamoyl)-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(ethylsulfamoyl)-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(ethylamino)sulfonyl]-6-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.725867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0762403
• LogD (pH = 7.4): 3.628727
• Log P: 3.6775162
• 摩尔折射率: 117.0018 cm^3
• 极化性: 45.453976 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.6
• LOG S: -4.04
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5