2-{[1-(thiophen-2-yl)propan-2-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 628448
• 分子式: C15H18N2O4S3
• 平均质量: 386.50942
• 单一同位素质量: 386.04287007
• SMILES: c1(S(=O)(=O)NC(Cc2sccc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)Cc1cccs1
• InChI: InChI=1S/C15H18N2O4S3/c1-9(7-10-3-2-6-22-10)17-24(20,21)15-13(14(18)19)11-4-5-16-8-12(11)23-15/h2-3,6,9,16-17H,4-5,7-8H2,1H3,(H,18,19)
• InChIKey: MQCVPDHAEHJMDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.58
• LOG S: -3.37
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3

JChem

• 摩尔折射率: 93.7629 cm^3
• 极化性: 36.783466 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
• Acid pKa: 2.8394537
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.009299587
• LogD (pH = 7.4): -0.09148754
• Log P: 0.008599656