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

• ChemBase ID: 232920
• Molecular Formular: C15H12ClN3S
• Molecular Mass: 301.79388
• Monoisotopic Mass: 301.04404608
• SMILES: c12c(c(nc(n1)c1cnccc1)Cl)c1c(s2)CCCC1
• Canonical SMILES: Clc1nc(nc2c1c1CCCCc1s2)c1cccnc1
• InChI: InChI=1S/C15H12ClN3S/c16-13-12-10-5-1-2-6-11(10)20-15(12)19-14(18-13)9-4-3-7-17-8-9/h3-4,7-8H,1-2,5-6H2
• InChIKey: ISKGKMVCOYALTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-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-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-2-pyridin-3-yl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 128277-24-7
• MDL Number: MFCD00705137
• PubChem SID: 164288830
• PubChem CID: 2302990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7700076
• LogD (pH = 7.4): 4.7782326
• Log P: 4.778339
• Molar Refractivity: 92.5556 cm^3
• Polarizability: 31.85431 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 3.869

Product Information

• Purity: 95%