N-(2-oxothiolan-3-yl)-2-({[(2-oxothiolan-3-yl)carbamoyl]methyl}sulfanyl)acetamide

• ChemBase ID: 168153
• Molecular Formular: C12H16N2O4S3
• Molecular Mass: 348.46144
• Monoisotopic Mass: 348.02722
• SMILES: S1CCC(C1=O)NC(=O)CSCC(=O)NC1CCSC1=O
• Canonical SMILES: O=C(NC1CCSC1=O)CSCC(=O)NC1CCSC1=O
• InChI: InChI=1S/C12H16N2O4S3/c15-9(13-7-1-3-20-11(7)17)5-19-6-10(16)14-8-2-4-21-12(8)18/h7-8H,1-6H2,(H,13,15)(H,14,16)
• InChIKey: ZDLGRWLIZGRLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxothiolan-3-yl)-2-({[(2-oxothiolan-3-yl)carbamoyl]methyl}sulfanyl)acetamide
• IUPAC Traditional name: N-(2-oxothiolan-3-yl)-2-({[(2-oxothiolan-3-yl)carbamoyl]methyl}sulfanyl)acetamide
• Synonyms: Bis-N-(2-Oxo-3-tetrahydrothienyl)thiodiglycolylamide; Erdosteine EP 21506; Erdosteine Bis-N-(2-Oxo-3-tetrahydrothienyl) Impurity (Erdosteine EP21506)

Database IDs

• PubChem SID: 162262285
• PubChem CID: 71316399

CALCULATED PROPERTIES

• Acid pKa: 11.856128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.85941494
• LogD (pH = 7.4): -0.8594282
• Log P: -0.85941476
• Molar Refractivity: 84.4745 cm^3
• Polarizability: 33.342033 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E596075

An impurity of the mucolytic Erdosteine (E596050).