2-[({4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]acetic acid

• ChemBase编号: 233280
• 分子式: C15H12N2O3S2
• 平均质量: 332.39738
• 单一同位素质量: 332.02893425
• SMILES: c12c(nc([nH]c1=O)CSCC(=O)O)scc2c1ccccc1
• Canonical SMILES: OC(=O)CSCc1nc2scc(c2c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C15H12N2O3S2/c18-12(19)8-21-7-11-16-14(20)13-10(6-22-15(13)17-11)9-4-2-1-3-5-9/h1-6H,7-8H2,(H,18,19)(H,16,17,20)
• InChIKey: TZHJEYKMHGLAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]acetic acid
• IUPAC传统名: [({4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]acetic acid
• 别名: {[(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]thio}acetic acid

登记号

• MDL号: MFCD04638745
• PubChem SID: 164289190
• PubChem CID: 2414076

理论计算性质

• Acid pKa: 3.9626613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5936817
• LogD (pH = 7.4): -1.0414218
• Log P: 2.0461087
• 摩尔折射率: 87.5042 cm^3
• 极化性: 33.729244 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.903

产品相关信息

• 纯度: 95%