methyl 6-[1-(methylsulfanyl)propan-2-yl]-2-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 669939
• 分子式: C22H28N2O4S3
• 平均质量: 480.66372
• 单一同位素质量: 480.12112039
• SMILES: c1(S(=O)(=O)N2Cc3c(CC2)cccc3)c(c2c(s1)CN(CC2)C(CSC)C)C(=O)OC
• Canonical SMILES: CSCC(N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H28N2O4S3/c1-15(14-29-3)23-10-9-18-19(13-23)30-22(20(18)21(25)28-2)31(26,27)24-11-8-16-6-4-5-7-17(16)12-24/h4-7,15H,8-14H2,1-3H3
• InChIKey: BFWNFPOULGFHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[1-(methylsulfanyl)propan-2-yl]-2-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)-6-[1-(methylsulfanyl)propan-2-yl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(3,4-dihydro-2(1H)-isoquinolinylsulfonyl)-6-[1-methyl-2-(methylthio)ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.212303
• LogD (pH = 7.4): 4.031381
• Log P: 4.0635743
• 摩尔折射率: 127.4036 cm^3
• 极化性: 49.802696 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 4.31
• LOG S: -3.48
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4