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

• ChemBase编号: 501254
• 分子式: C21H19ClFN3O3S2
• 平均质量: 479.9752632
• 单一同位素质量: 479.05403938
• SMILES: c1(c(c2c(s1)nc(CN1CCSCC1)cc2)NC(=O)c1c(F)cccc1Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1c(F)cccc1Cl)ccc(n2)CN1CCSCC1
• InChI: InChI=1S/C21H19ClFN3O3S2/c1-29-21(28)18-17(25-19(27)16-14(22)3-2-4-15(16)23)13-6-5-12(24-20(13)31-18)11-26-7-9-30-10-8-26/h2-6H,7-11H2,1H3,(H,25,27)
• InChIKey: LSQAPNOXHFIEEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.58303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1236296
• LogD (pH = 7.4): 4.946215
• Log P: 5.0076356
• 摩尔折射率: 122.9385 cm^3
• 极化性: 46.697174 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.54
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5