1H,2H,3H,4H,5H-thieno[3,2-e][1,4]diazepin-5-one

• ChemBase ID: 271573
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: c12C(=O)NCCNc1ccs2
• Canonical SMILES: O=C1NCCNc2c1scc2
• InChI: InChI=1S/C7H8N2OS/c10-7-6-5(1-4-11-6)8-2-3-9-7/h1,4,8H,2-3H2,(H,9,10)
• InChIKey: DBHYNUPWRUCSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977149
• PubChem SID: 164327483
• PubChem CID: 50990322

CALCULATED PROPERTIES

• Acid pKa: 15.334819
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.91169673
• LogD (pH = 7.4): 0.91169673
• Log P: 0.91169673
• Molar Refractivity: 45.1478 cm^3
• Polarizability: 15.968614 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.528

Product Information

• Purity: 95%