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

• ChemBase ID: 232903
• Molecular Formular: C17H15ClN2S2
• Molecular Mass: 346.8974
• Monoisotopic Mass: 346.03651817
• SMILES: c12c(sc3c2CCCC3)nc(nc1Cl)CSc1ccccc1
• Canonical SMILES: Clc1nc(CSc2ccccc2)nc2c1c1CCCCc1s2
• InChI: InChI=1S/C17H15ClN2S2/c18-16-15-12-8-4-5-9-13(12)22-17(15)20-14(19-16)10-21-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
• InChIKey: DDKXLNWDGWPPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[(phenylsulfanyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-chloro-5-[(phenylsulfanyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• Synonyms: 4-chloro-2-[(phenylthio)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 128277-14-5
• MDL Number: MFCD03949017
• PubChem SID: 164288813
• PubChem CID: 2341156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.166387
• LogD (pH = 7.4): 6.1663876
• Log P: 6.1663876
• Molar Refractivity: 96.3312 cm^3
• Polarizability: 36.95163 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 5.316

Product Information

• Purity: 95%