2-[2-(thiophene-2-carbonylsulfanyl)propanamido]acetic acid

• ChemBase编号: 1231
• 分子式: C10H11NO4S2
• 平均质量: 273.32864
• 单一同位素质量: 273.01294984
• SMILES: S(C(C(=O)NCC(=O)O)C)C(=O)c1sccc1
• Canonical SMILES: OC(=O)CNC(=O)C(SC(=O)c1cccs1)C
• InChI: InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)
• InChIKey: JNYSEDHQJCOWQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(thiophene-2-carbonylsulfanyl)propanamido]acetic acid
• IUPAC传统名: [2-(thiophene-2-carbonylsulfanyl)propanamido]acetic acid
• 商标名: Tiofacic; Tiase; Bronco-plus
• 别名: Stepronine [inn-french]; Stepronino [inn-spanish]; Steproninum [inn-latin]; Stepronin

登记号

• CAS号: 72324-18-6
• PubChem SID: 160964691; 46507364
• PubChem CID: 54120

理论计算性质

JChem

• Acid pKa: 3.5625303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6571204
• LogD (pH = 7.4): -2.081386
• Log P: 1.2743641
• 摩尔折射率: 64.7985 cm^3
• 极化性: 25.087175 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.29
• LOG S: -3.11
• 溶解度: 2.11e-01 g/l

详细说明

DrugBank - DB01423

• Drug Groups: approved
• Description: Strepronin is a mucolytic drug. A mucolytic agent is any agent which dissolves thick mucus usually used to help relieve respiratory difficulties. The viscosity of mucous secretions in the lungs is dependent upon the concentrations of mucoprotein as well as the presence of disulfide bonds between these macromolecules and DNA.
• Indication: Strepronin is a mucolytic (expectorant) drug.
• Pharmacology: The drug promotes drainage of mucus from the lungs by thinning the mucus and lubricating the irritated respiratory tract
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia