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

• ChemBase ID: 231661
• Molecular Formular: C16H13ClN2OS2
• Molecular Mass: 348.87022
• Monoisotopic Mass: 348.01578273
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)Cl)S)sc1c2CCCC1
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C16H13ClN2OS2/c17-9-5-7-10(8-6-9)19-15(20)13-11-3-1-2-4-12(11)22-14(13)18-16(19)21/h5-8H,1-4H2,(H,18,21)
• InChIKey: OQFXKSADQKBXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-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)-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-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD02325847
• PubChem SID: 164287571
• PubChem CID: 902214

CALCULATED PROPERTIES

• Acid pKa: 5.7834296
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6118565
• LogD (pH = 7.4): 4.749833
• Log P: 5.7771626
• Molar Refractivity: 93.8233 cm^3
• Polarizability: 34.893173 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.845

Product Information

• Purity: 95%