methyl 2-(tert-butylsulfamoyl)-6-{[4-(methylsulfanyl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 788867
• 分子式: C21H28N2O4S3
• 平均质量: 468.65302
• 单一同位素质量: 468.12112039
• SMILES: c1(S(=O)(=O)NC(C)(C)C)c(c2c(s1)CN(CC2)Cc1ccc(SC)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC(C)(C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C21H28N2O4S3/c1-21(2,3)22-30(25,26)20-18(19(24)27-4)16-10-11-23(13-17(16)29-20)12-14-6-8-15(28-5)9-7-14/h6-9,22H,10-13H2,1-5H3
• InChIKey: RFMFDRASXRDMOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(tert-butylsulfamoyl)-6-{[4-(methylsulfanyl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(tert-butylsulfamoyl)-6-{[4-(methylsulfanyl)phenyl]methyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(tert-butylamino)sulfonyl]-6-[4-(methylthio)benzyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6989512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8725789
• LogD (pH = 7.4): 4.1108413
• Log P: 4.273242
• 摩尔折射率: 124.2171 cm^3
• 极化性: 48.671406 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.48
• LOG S: -4.15
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5