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

• ChemBase ID: 232932
• Molecular Formular: C16H14ClN3S
• Molecular Mass: 315.82046
• Monoisotopic Mass: 315.05969614
• SMILES: c12c(c3c(s2)CC(CC3)C)c(nc(n1)c1cnccc1)Cl
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(Cl)nc(n1)c1cccnc1
• InChI: InChI=1S/C16H14ClN3S/c1-9-4-5-11-12(7-9)21-16-13(11)14(17)19-15(20-16)10-3-2-6-18-8-10/h2-3,6,8-9H,4-5,7H2,1H3
• InChIKey: HZZGYTUOFJPWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06368057
• PubChem SID: 164288842
• PubChem CID: 3870902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0779386
• LogD (pH = 7.4): 5.0861635
• Log P: 5.0862694
• Molar Refractivity: 97.1042 cm^3
• Polarizability: 33.695164 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.388

Product Information

• Purity: 95%