11,13-dimethyl-6-(methylsulfanyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

• ChemBase ID: 124198
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: c12c(c3c(o1)nc(cc3C)C)ncnc2SC
• Canonical SMILES: CSc1ncnc2c1oc1c2c(C)cc(n1)C
• InChI: InChI=1S/C12H11N3OS/c1-6-4-7(2)15-11-8(6)9-10(16-11)12(17-3)14-5-13-9/h4-5H,1-3H3
• InChIKey: NRCZNFDQTNRMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11,13-dimethyl-6-(methylsulfanyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• IUPAC Traditional name: 11,13-dimethyl-6-(methylsulfanyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• Synonyms: 7,9-dimethyl-4-(methylthio)pyrido[3',2':4,5]furo[3,2-d]pyrimidine

Database IDs

• PubChem SID: 162218551
• PubChem CID: 8073652

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6308413
• LogD (pH = 7.4): 2.630843
• Log P: 2.630843
• Molar Refractivity: 68.0199 cm^3
• Polarizability: 27.336395 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true