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

• ChemBase ID: 232910
• Molecular Formular: C18H17ClN2S2
• Molecular Mass: 360.92398
• Monoisotopic Mass: 360.05216823
• SMILES: c12c(sc3c1CCC(C3)C)nc(nc2Cl)CSc1ccccc1
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(Cl)nc(n1)CSc1ccccc1
• InChI: InChI=1S/C18H17ClN2S2/c1-11-7-8-13-14(9-11)23-18-16(13)17(19)20-15(21-18)10-22-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
• InChIKey: DOKVFLZORVZYAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660675
• PubChem SID: 164288820
• PubChem CID: 3820931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.474318
• LogD (pH = 7.4): 6.474318
• Log P: 6.474318
• Molar Refractivity: 100.8798 cm^3
• Polarizability: 38.792957 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.835

Product Information

• Purity: 95%