10-{[(4-bromophenyl)sulfanyl]methyl}-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

• ChemBase ID: 232909
• Molecular Formular: C16H12BrClN2S2
• Molecular Mass: 411.76688
• Monoisotopic Mass: 409.93138007
• SMILES: c12c(sc3c2CCC3)nc(nc1Cl)CSc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)SCc1nc(Cl)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C16H12BrClN2S2/c17-9-4-6-10(7-5-9)21-8-13-19-15(18)14-11-2-1-3-12(11)22-16(14)20-13/h4-7H,1-3,8H2
• InChIKey: CXZCLANSATZZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660674
• PubChem SID: 164288819
• PubChem CID: 3724089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.517894
• LogD (pH = 7.4): 6.517894
• Log P: 6.517894
• Molar Refractivity: 99.353 cm^3
• Polarizability: 37.89105 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.676

Product Information

• Purity: 95%