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

• ChemBase编号: 839222
• 分子式: C15H18N2O5S2
• 平均质量: 370.44382
• 单一同位素质量: 370.06571369
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H18N2O5S2/c1-9-2-3-10(22-9)4-7-17-24(20,21)15-13(14(18)19)11-5-6-16-8-12(11)23-15/h2-3,16-17H,4-8H2,1H3,(H,18,19)
• InChIKey: GUWPXRFMZZYJJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.839506
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2890512
• LogD (pH = 7.4): -1.3894804
• Log P: -1.2897549
• 摩尔折射率: 89.9948 cm^3
• 极化性: 34.941124 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 3
• Log P: 1.18
• LOG S: -2.91
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5