3-chloro-12-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 120553
• Molecular Formular: C11H11ClN2S
• Molecular Mass: 238.73644
• Monoisotopic Mass: 238.03314704
• SMILES: c12c3c(sc1CCC(C2)C)ncnc3Cl
• Canonical SMILES: CC1CCc2c(C1)c1c(Cl)ncnc1s2
• InChI: InChI=1S/C11H11ClN2S/c1-6-2-3-8-7(4-6)9-10(12)13-5-14-11(9)15-8/h5-6H,2-4H2,1H3
• InChIKey: LFSOGQKYROBHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-12-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-chloro-12-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• Synonyms: 4-chloro-6-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine

Database IDs

• PubChem SID: 162214906
• PubChem CID: 2771924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9891558
• LogD (pH = 7.4): 3.989157
• Log P: 3.989157
• Molar Refractivity: 63.85 cm^3
• Polarizability: 24.328438 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true