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

• ChemBase编号: 517819
• 分子式: C16H16F2N2O4S2
• 平均质量: 402.4360464
• 单一同位素质量: 402.05195544
• SMILES: c1(S(=O)(=O)NC(c2cc(cc(c2)F)F)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: Fc1cc(cc(c1)F)C(NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C16H16F2N2O4S2/c1-8(9-4-10(17)6-11(18)5-9)20-26(23,24)16-14(15(21)22)12-2-3-19-7-13(12)25-16/h4-6,8,19-20H,2-3,7H2,1H3,(H,21,22)
• InChIKey: WBOQQTFITJLVHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8393893
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.093162075
• LogD (pH = 7.4): -0.008147343
• Log P: 0.092467554
• 摩尔折射率: 92.4404 cm^3
• 极化性: 35.762455 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: 1.63
• LOG S: -3.53
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4