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

• ChemBase ID: 230263
• Molecular Formular: C17H16N2OS2
• Molecular Mass: 328.45174
• Monoisotopic Mass: 328.07040514
• SMILES: c12c(nc(n(c1=O)Cc1ccccc1)S)sc1c2CCCC1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3
• InChI: InChI=1S/C17H16N2OS2/c20-16-14-12-8-4-5-9-13(12)22-15(14)18-17(21)19(16)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,18,21)
• InChIKey: SHYFDWYGFKOVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59898-68-9
• MDL Number: MFCD01647582
• PubChem SID: 164286173
• PubChem CID: 761114

CALCULATED PROPERTIES

• Acid pKa: 6.4709425
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.19959
• LogD (pH = 7.4): 4.4698954
• Log P: 5.2396326
• Molar Refractivity: 93.8535 cm^3
• Polarizability: 34.65459 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.481

Product Information

• Purity: 95%