2-{[2-(2,5-dimethylphenyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 859752
• 分子式: C18H22N2O4S2
• 平均质量: 394.50828
• 单一同位素质量: 394.10209919
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C18H22N2O4S2/c1-11-3-4-12(2)13(9-11)5-8-20-26(23,24)18-16(17(21)22)14-6-7-19-10-15(14)25-18/h3-4,9,19-20H,5-8,10H2,1-2H3,(H,21,22)
• InChIKey: SJLDRBKMKVWYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2,5-dimethylphenyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-(2,5-dimethylphenyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[2-(2,5-dimethylphenyl)ethyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8395054
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.70668507
• LogD (pH = 7.4): 0.6062643
• Log P: 0.7059813
• 摩尔折射率: 102.4262 cm^3
• 极化性: 39.727882 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.48
• LOG S: -4.19
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5