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

• ChemBase ID: 232049
• Molecular Formular: C18H18N2OS2
• Molecular Mass: 342.47832
• Monoisotopic Mass: 342.08605521
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CC(CC1)C)S)c1c(C)cccc1
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)c1ccccc1C
• InChI: InChI=1S/C18H18N2OS2/c1-10-7-8-12-14(9-10)23-16-15(12)17(21)20(18(22)19-16)13-6-4-3-5-11(13)2/h3-6,10H,7-9H2,1-2H3,(H,19,22)
• InChIKey: IPEMNOUKZICRTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-4-(2-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: 11-methyl-4-(2-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-7-methyl-3-o-tolyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03988188
• PubChem SID: 164287959
• PubChem CID: 3864536

CALCULATED PROPERTIES

• Acid pKa: 6.0503726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8757005
• LogD (pH = 7.4): 5.0219536
• Log P: 5.9735584
• Molar Refractivity: 98.6083 cm^3
• Polarizability: 36.604485 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 4.866

Product Information

• Purity: 95%