4-(4-chlorophenyl)-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: 232232
• Molecular Formular: C17H15ClN2OS2
• Molecular Mass: 362.8968
• Monoisotopic Mass: 362.03143279
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)Cl)S)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H15ClN2OS2/c1-9-2-7-12-13(8-9)23-15-14(12)16(21)20(17(22)19-15)11-5-3-10(18)4-6-11/h3-6,9H,2,7-8H2,1H3,(H,19,22)
• InChIKey: BQMRXAOJEZHEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-Chloro-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: MFCD04608595
• PubChem SID: 164288142
• PubChem CID: 3272607

CALCULATED PROPERTIES

• Acid pKa: 5.820899
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.90994
• LogD (pH = 7.4): 5.045645
• Log P: 6.064182
• Molar Refractivity: 98.3719 cm^3
• Polarizability: 36.72782 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.364

Product Information

• Purity: 95%