2-[(1-phenylethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 854311
• 分子式: C16H18N2O4S2
• 平均质量: 366.45512
• 单一同位素质量: 366.07079907
• SMILES: c1(S(=O)(=O)NC(c2ccccc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(c1ccccc1)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H18N2O4S2/c1-10(11-5-3-2-4-6-11)18-24(21,22)16-14(15(19)20)12-7-8-17-9-13(12)23-16/h2-6,10,17-18H,7-9H2,1H3,(H,19,20)
• InChIKey: ZGRBTOAMCXLUQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-phenylethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(1-phenylethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(1-phenylethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8393893
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.1922418
• LogD (pH = 7.4): -0.29355082
• Log P: -0.19293632
• 摩尔折射率: 92.0076 cm^3
• 极化性: 36.21201 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.49
• LOG S: -3.14
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4