4-phenyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 229992
• Molecular Formular: C16H14N2OS2
• Molecular Mass: 314.42516
• Monoisotopic Mass: 314.05475508
• SMILES: c12c(nc(n(c1=O)c1ccccc1)S)sc1c2CCCC1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1c1ccccc1)CCCC3
• InChI: InChI=1S/C16H14N2OS2/c19-15-13-11-8-4-5-9-12(11)21-14(13)17-16(20)18(15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,17,20)
• InChIKey: VVTUPMPBYOGHJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-phenyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 2-Mercapto-3-phenyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 42076-13-1
• MDL Number: MFCD00413462
• PubChem SID: 164285902
• PubChem CID: 747566

CALCULATED PROPERTIES

• Acid pKa: 5.975671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0594873
• LogD (pH = 7.4): 4.1973343
• Log P: 5.173118
• Molar Refractivity: 89.0185 cm^3
• Polarizability: 33.001274 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.114

Product Information

• Purity: 95%