methyl 3-(3-chlorobenzamido)-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 440282
• 分子式: C21H20ClN3O3S2
• 平均质量: 461.9848
• 单一同位素质量: 461.0634612
• SMILES: c1(c(c2c(s1)nc(CN1CCSCC1)cc2)NC(=O)c1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cccc(c1)Cl)ccc(n2)CN1CCSCC1
• InChI: InChI=1S/C21H20ClN3O3S2/c1-28-21(27)18-17(24-19(26)13-3-2-4-14(22)11-13)16-6-5-15(23-20(16)30-18)12-25-7-9-29-10-8-25/h2-6,11H,7-10,12H2,1H3,(H,24,26)
• InChIKey: YGBIUQOWCUMZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-chlorobenzamido)-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(3-chlorobenzamido)-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(3-chlorobenzoyl)amino]-6-(4-thiomorpholinylmethyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.306879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9805746
• LogD (pH = 7.4): 4.8293724
• Log P: 4.8649335
• 摩尔折射率: 122.7221 cm^3
• 极化性: 46.95525 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.08
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5