5-{[(4-bromophenyl)sulfanyl]methyl}-3-chloro-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 232912
• Molecular Formular: C18H16BrClN2S2
• Molecular Mass: 439.82004
• Monoisotopic Mass: 437.9626802
• SMILES: c12c(sc3c1CCC(C3)C)nc(nc2Cl)CSc1ccc(Br)cc1
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(Cl)nc(n1)CSc1ccc(cc1)Br
• InChI: InChI=1S/C18H16BrClN2S2/c1-10-2-7-13-14(8-10)24-18-16(13)17(20)21-15(22-18)9-23-12-5-3-11(19)4-6-12/h3-6,10H,2,7-9H2,1H3
• InChIKey: YWSZVLSMCGALIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-bromophenyl)sulfanyl]methyl}-3-chloro-11-methyl-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-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• Synonyms: 2-{[(4-bromophenyl)thio]methyl}-4-chloro-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660677
• PubChem SID: 164288822
• PubChem CID: 4983116

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.2460637
• LogD (pH = 7.4): 7.2460637
• Log P: 7.2460637
• Molar Refractivity: 108.5026 cm^3
• Polarizability: 41.545597 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.754

Product Information

• Purity: 95%