1H,2H,3H,4H,5H-thieno[3,2-e][1,4]diazepine-2,5-dione

• ChemBase ID: 271442
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: c12c(NC(=O)CNC1=O)ccs2
• Canonical SMILES: O=C1CNC(=O)c2c(N1)ccs2
• InChI: InChI=1S/C7H6N2O2S/c10-5-3-8-7(11)6-4(9-5)1-2-12-6/h1-2H,3H2,(H,8,11)(H,9,10)
• InChIKey: XNNDUYCDMJNOMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H-thieno[3,2-e][1,4]diazepine-2,5-dione
• IUPAC Traditional name: 1H,3H,4H-thieno[3,2-e][1,4]diazepine-2,5-dione
• Synonyms: 1H,2H,3H,4H,5H-thieno[3,2-e][1,4]diazepine-2,5-dione

Database IDs

• MDL Number: MFCD18089388
• PubChem SID: 164327352
• PubChem CID: 16122349

CALCULATED PROPERTIES

• Acid pKa: 11.547959
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5494826
• LogD (pH = 7.4): 0.5494536
• Log P: 0.54948294
• Molar Refractivity: 45.2269 cm^3
• Polarizability: 16.128567 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.063

Product Information

• Purity: 95%