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

• ChemBase ID: 229222
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: c12c(c(=O)[nH]c(n1)CC#N)c1c(s2)CCCC1
• Canonical SMILES: N#CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C12H11N3OS/c13-6-5-9-14-11(16)10-7-3-1-2-4-8(7)17-12(10)15-9/h1-5H2,(H,14,15,16)
• InChIKey: YPKBUEITHNRGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964650
• PubChem SID: 164285132
• PubChem CID: 2384496

CALCULATED PROPERTIES

• Acid pKa: 9.190691
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2546327
• LogD (pH = 7.4): 2.2484307
• Log P: 2.2547493
• Molar Refractivity: 66.3993 cm^3
• Polarizability: 23.727434 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.118

Product Information

• Purity: 95%