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

• ChemBase ID: 230227
• Molecular Formular: C17H16N2OS2
• Molecular Mass: 328.45174
• Monoisotopic Mass: 328.07040514
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)C)S)sc1c2CCCC1
• Canonical SMILES: Cc1ccc(cc1)n1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C17H16N2OS2/c1-10-6-8-11(9-7-10)19-16(20)14-12-4-2-3-5-13(12)22-15(14)18-17(19)21/h6-9H,2-5H2,1H3,(H,18,21)
• InChIKey: YIURYXHWOANFKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-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-(4-methylphenyl)-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-p-tolyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 59898-69-0
• MDL Number: MFCD01465997
• PubChem SID: 164286137
• PubChem CID: 767972

CALCULATED PROPERTIES

• Acid pKa: 6.0187507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5821967
• LogD (pH = 7.4): 4.7243752
• Log P: 5.686539
• Molar Refractivity: 94.0597 cm^3
• Polarizability: 34.763718 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.613

Product Information

• Purity: 95%