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

• ChemBase编号: 382180
• 分子式: C13H20N2O5S2
• 平均质量: 348.4383
• 单一同位素质量: 348.08136375
• SMILES: c1(S(=O)(=O)NC(COC)CC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: COCC(NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)CC
• InChI: InChI=1S/C13H20N2O5S2/c1-3-8(7-20-2)15-22(18,19)13-11(12(16)17)9-4-5-14-6-10(9)21-13/h8,14-15H,3-7H2,1-2H3,(H,16,17)
• InChIKey: XXJYKJHHKNSYAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8394337
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4411687
• LogD (pH = 7.4): -1.5422168
• Log P: -1.4418659
• 摩尔折射率: 82.9625 cm^3
• 极化性: 32.940678 Å^3
• 极化表面积: 104.73 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: 6
• 质子供体: 3
• Log P: 0.25
• LOG S: -1.95
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 6