4-(3-chloro-4-methylphenyl)-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: 230280
• Molecular Formular: C18H17ClN2OS2
• Molecular Mass: 376.92338
• Monoisotopic Mass: 376.04708285
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CC(CC1)C)S)c1cc(c(cc1)C)Cl
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C18H17ClN2OS2/c1-9-3-6-12-14(7-9)24-16-15(12)17(22)21(18(23)20-16)11-5-4-10(2)13(19)8-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,20,23)
• InChIKey: SCLXYNLGCKPRII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-methylphenyl)-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-chloro-4-methylphenyl)-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-Chloro-4-methyl-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: MFCD03479182
• PubChem SID: 164286190
• PubChem CID: 3809145

CALCULATED PROPERTIES

• Acid pKa: 5.866062
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.435902
• LogD (pH = 7.4): 5.5704
• Log P: 6.5776033
• Molar Refractivity: 103.4131 cm^3
• Polarizability: 38.49024 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.863

Product Information

• Purity: 95%