4H,5H,6H,7H,8H-thieno[3,2-c]azepin-4-one

• ChemBase ID: 269127
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: c12C(=O)NCCCc1scc2
• Canonical SMILES: O=C1NCCCc2c1ccs2
• InChI: InChI=1S/C8H9NOS/c10-8-6-3-5-11-7(6)2-1-4-9-8/h3,5H,1-2,4H2,(H,9,10)
• InChIKey: LKCFTLHJKOWHBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H,8H-thieno[3,2-c]azepin-4-one
• IUPAC Traditional name: 5H,6H,7H,8H-thieno[3,2-c]azepin-4-one
• Synonyms: 4H,5H,6H,7H,8H-thieno[3,2-c]azepin-4-one

Database IDs

• MDL Number: MFCD19688417
• PubChem SID: 164325037
• PubChem CID: 12376837

CALCULATED PROPERTIES

• Acid pKa: 14.953408
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4449006
• LogD (pH = 7.4): 1.4449008
• Log P: 1.4449008
• Molar Refractivity: 44.9876 cm^3
• Polarizability: 16.647825 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.243

Product Information

• Purity: 95%