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

• ChemBase编号: 319200
• 分子式: C13H20N2O4S3
• 平均质量: 364.5039
• 单一同位素质量: 364.05852013
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCSC(C)C
• Canonical SMILES: CC(SCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C13H20N2O4S3/c1-8(2)20-6-5-15-22(18,19)13-11(12(16)17)9-3-4-14-7-10(9)21-13/h8,14-15H,3-7H2,1-2H3,(H,16,17)
• InChIKey: RLVNVVLIXKJNID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.839501
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9750957
• LogD (pH = 7.4): -1.0755731
• Log P: -0.9757989
• 摩尔折射率: 89.3679 cm^3
• 极化性: 35.259254 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.81
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6