4-phenyl-8-sulfanyl-4,5,7,9-tetraazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one

• ChemBase ID: 230208
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: c12c(nc(n3c2CCCCC3)S)nn(c1=O)c1ccccc1
• Canonical SMILES: Sc1nc2nn(c(=O)c2c2n1CCCCC2)c1ccccc1
• InChI: InChI=1S/C16H16N4OS/c21-15-13-12-9-5-2-6-10-19(12)16(22)17-14(13)18-20(15)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,17,18,22)
• InChIKey: QUUZUIMRZFXPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-8-sulfanyl-4,5,7,9-tetraazatricyclo[7.5.0.0^2,^6]tetradeca-1,5,7-trien-3-one
• IUPAC Traditional name: 4-phenyl-8-sulfanyl-4,5,7,9-tetraazatricyclo[7.5.0.0^2,^6]tetradeca-1,5,7-trien-3-one
• Synonyms: 5-Mercapto-2-phenyl-2,6,7,8,9,10-hexahydro-2,3,4,5a-tetraaza-cyclohepta[e]inden-1-one

Database IDs

• MDL Number: MFCD03955632
• PubChem SID: 164286118
• PubChem CID: 2454972

CALCULATED PROPERTIES

• Acid pKa: 6.6919546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6957343
• LogD (pH = 7.4): 2.0711112
• Log P: 2.7207353
• Molar Refractivity: 88.7541 cm^3
• Polarizability: 33.18259 Å^3
• Polar Surface Area: 48.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.49

Product Information

• Purity: 95%