2-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl}acetonitrile

• ChemBase ID: 229212
• Molecular Formular: C13H13N3OS
• Molecular Mass: 259.32682
• Monoisotopic Mass: 259.07793305
• SMILES: c12c(nc([nH]c1=O)CC#N)sc1c2CCC(C1)C
• Canonical SMILES: N#CCc1nc2sc3c(c2c(=O)[nH]1)CCC(C3)C
• InChI: InChI=1S/C13H13N3OS/c1-7-2-3-8-9(6-7)18-13-11(8)12(17)15-10(16-13)4-5-14/h7H,2-4,6H2,1H3,(H,15,16,17)
• InChIKey: DTZPAZOQQCABIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}acetonitrile
• IUPAC Traditional name: 2-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}acetonitrile
• Synonyms: (7-Methyl-4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-yl)-acetonitrile

Database IDs

• MDL Number: MFCD03966877
• PubChem SID: 164285122
• PubChem CID: 5013611

CALCULATED PROPERTIES

• Acid pKa: 9.190426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.541655
• LogD (pH = 7.4): 2.5354445
• Log P: 2.5417686
• Molar Refractivity: 70.9479 cm^3
• Polarizability: 25.55568 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 1.637

Product Information

• Purity: 95%