4-(3,4-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: 232612
• Molecular Formular: C19H20N2OS2
• Molecular Mass: 356.5049
• Monoisotopic Mass: 356.10170527
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CC(CC1)C)S)c1cc(c(cc1)C)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H20N2OS2/c1-10-4-7-14-15(8-10)24-17-16(14)18(22)21(19(23)20-17)13-6-5-11(2)12(3)9-13/h5-6,9-10H,4,7-8H2,1-3H3,(H,20,23)
• InChIKey: VCMLSHHRQPBPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-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-(3,4-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-(3,4-dimethylphenyl)-2-mercapto-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD04618135
• PubChem SID: 164288522
• PubChem CID: 3825025

CALCULATED PROPERTIES

• Acid pKa: 6.084876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.395433
• LogD (pH = 7.4): 5.547251
• Log P: 6.48698
• Molar Refractivity: 103.6495 cm^3
• Polarizability: 38.36689 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.581

Product Information

• Purity: 95%