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

• ChemBase ID: 230333
• Molecular Formular: C19H20N2OS2
• Molecular Mass: 356.5049
• Monoisotopic Mass: 356.10170527
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CC(CC1)C)S)c1c(ccc(c1)C)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)c1cc(C)ccc1C
• InChI: InChI=1S/C19H20N2OS2/c1-10-4-6-12(3)14(8-10)21-18(22)16-13-7-5-11(2)9-15(13)24-17(16)20-19(21)23/h4,6,8,11H,5,7,9H2,1-3H3,(H,20,23)
• InChIKey: YHECMOAYTVWLPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethylphenyl)-11-methyl-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-(2,5-dimethylphenyl)-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-(2,5-Dimethyl-phenyl)-2-mercapto-7-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03483852
• PubChem SID: 164286243
• PubChem CID: 3836577

CALCULATED PROPERTIES

• Acid pKa: 6.085678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.3957024
• LogD (pH = 7.4): 5.5475893
• Log P: 6.48698
• Molar Refractivity: 103.6495 cm^3
• Polarizability: 38.367672 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.631

Product Information

• Purity: 95%