11-(4-chlorophenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 234073
• Molecular Formular: C15H11ClN2OS2
• Molecular Mass: 334.84364
• Monoisotopic Mass: 334.00013266
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)Cl)S)sc1c2CCC1
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C15H11ClN2OS2/c16-8-4-6-9(7-5-8)18-14(19)12-10-2-1-3-11(10)21-13(12)17-15(18)20/h4-7H,1-3H2,(H,17,20)
• InChIKey: RXRNIQDQLZEFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(4-chlorophenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 11-(4-chlorophenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 3-(4-chlorophenyl)-2-mercapto-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03945907
• PubChem SID: 164289983
• PubChem CID: 767523

CALCULATED PROPERTIES

• Acid pKa: 5.7415967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.154148
• LogD (pH = 7.4): 4.296058
• Log P: 5.332594
• Molar Refractivity: 89.2223 cm^3
• Polarizability: 33.059677 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.286

Product Information

• Purity: 95%