12-chloro-10-[(phenylsulfanyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

• ChemBase ID: 232908
• Molecular Formular: C16H13ClN2S2
• Molecular Mass: 332.87082
• Monoisotopic Mass: 332.02086811
• SMILES: c12c(sc3c2CCC3)nc(nc1Cl)CSc1ccccc1
• Canonical SMILES: Clc1nc(CSc2ccccc2)nc2c1c1CCCc1s2
• InChI: InChI=1S/C16H13ClN2S2/c17-15-14-11-7-4-8-12(11)21-16(14)19-13(18-15)9-20-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
• InChIKey: UPRZPOVQILLEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-10-[(phenylsulfanyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• IUPAC Traditional name: 12-chloro-10-[(phenylsulfanyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• Synonyms: 4-chloro-2-[(phenylthio)methyl]-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06364957
• PubChem SID: 164288818
• PubChem CID: 2565960

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.746148
• LogD (pH = 7.4): 5.746148
• Log P: 5.746148
• Molar Refractivity: 91.7302 cm^3
• Polarizability: 35.11089 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 4.757

Product Information

• Purity: 95%