5-{[(4-bromophenyl)sulfanyl]methyl}-3-chloro-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 232425
• Molecular Formular: C17H14BrClN2S2
• Molecular Mass: 425.79346
• Monoisotopic Mass: 423.94703014
• SMILES: c12c(sc3c2CCCC3)nc(nc1Cl)CSc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)SCc1nc(Cl)c2c(n1)sc1c2CCCC1
• InChI: InChI=1S/C17H14BrClN2S2/c18-10-5-7-11(8-6-10)22-9-14-20-16(19)15-12-3-1-2-4-13(12)23-17(15)21-14/h5-8H,1-4,9H2
• InChIKey: WSYYMAQOXRQPBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-bromophenyl)sulfanyl]methyl}-3-chloro-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 5-{[(4-bromophenyl)sulfanyl]methyl}-3-chloro-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• Synonyms: 2-(4-Bromo-phenylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD04612953
• PubChem SID: 164288335
• PubChem CID: 2461531

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.938133
• LogD (pH = 7.4): 6.9381332
• Log P: 6.9381332
• Molar Refractivity: 103.954 cm^3
• Polarizability: 39.717556 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 6.235

Product Information

• Purity: 95%