methyl 2-[(butan-2-yl)sulfamoyl]-6-{2-[4-(methylsulfanyl)phenyl]acetyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 754602
• 分子式: C22H28N2O5S3
• 平均质量: 496.66312
• 单一同位素质量: 496.11603501
• SMILES: c1(S(=O)(=O)NC(CC)C)c(c2c(s1)CN(C(=O)Cc1ccc(SC)cc1)CC2)C(=O)OC
• Canonical SMILES: CCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)Cc1ccc(cc1)SC)C
• InChI: InChI=1S/C22H28N2O5S3/c1-5-14(2)23-32(27,28)22-20(21(26)29-3)17-10-11-24(13-18(17)31-22)19(25)12-15-6-8-16(30-4)9-7-15/h6-9,14,23H,5,10-13H2,1-4H3
• InChIKey: KXUDHXYYYITBDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(butan-2-yl)sulfamoyl]-6-{2-[4-(methylsulfanyl)phenyl]acetyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{2-[4-(methylsulfanyl)phenyl]acetyl}-2-[(sec-butyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(sec-butylamino)sulfonyl]-6-{[4-(methylthio)phenyl]acetyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6578245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.849284
• LogD (pH = 7.4): 3.6875
• Log P: 3.851949
• 摩尔折射率: 128.4834 cm^3
• 极化性: 50.31547 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.26
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5