methyl 6-[(3-chlorophenyl)methyl]-2-(thiomorpholine-4-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 818940
• 分子式: C20H23ClN2O4S3
• 平均质量: 487.05562
• 单一同位素质量: 486.05084791
• SMILES: c1(S(=O)(=O)N2CCSCC2)c(c2c(s1)CN(Cc1cc(Cl)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCSCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H23ClN2O4S3/c1-27-19(24)18-16-5-6-22(12-14-3-2-4-15(21)11-14)13-17(16)29-20(18)30(25,26)23-7-9-28-10-8-23/h2-4,11H,5-10,12-13H2,1H3
• InChIKey: YNUJQPYGELGFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3-chlorophenyl)methyl]-2-(thiomorpholine-4-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(3-chlorophenyl)methyl]-2-(thiomorpholine-4-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(3-chlorobenzyl)-2-(4-thiomorpholinylsulfonyl)-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): 3.510242
• LogD (pH = 7.4): 3.7752626
• Log P: 3.779945
• 摩尔折射率: 122.7142 cm^3
• 极化性: 48.04794 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.59
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4