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

• ChemBase ID: 1231
• Molecular Formular: C10H11NO4S2
• Molecular Mass: 273.32864
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(thiophene-2-carbonylsulfanyl)propanamido]acetic acid
• IUPAC Traditional name: [2-(thiophene-2-carbonylsulfanyl)propanamido]acetic acid
• Brand Name: Tiofacic; Tiase; Bronco-plus
• Synonyms: Stepronine [inn-french]; Stepronino [inn-spanish]; Steproninum [inn-latin]; Stepronin

Database IDs

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5625303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6571204
• LogD (pH = 7.4): -2.081386
• Log P: 1.2743641
• Molar Refractivity: 64.7985 cm^3
• Polarizability: 25.087175 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.29
• LOG S: -3.11
• Solubility (Water): 2.11e-01 g/l

DETAILS

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