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

• ChemBase ID: 236301
• Molecular Formular: C13H12ClN3OS
• Molecular Mass: 293.77188
• Monoisotopic Mass: 293.0389607
• SMILES: c12c(nc(n(c1=O)CC#N)CCl)sc1c2CCCC1
• Canonical SMILES: N#CCn1c(CCl)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C13H12ClN3OS/c14-7-10-16-12-11(13(18)17(10)6-5-15)8-3-1-2-4-9(8)19-12/h1-4,6-7H2
• InChIKey: WLEJEKHXZLCEPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(chloromethyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl]acetonitrile
• IUPAC Traditional name: 2-[5-(chloromethyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl]acetonitrile
• Synonyms: [2-(chloromethyl)-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetonitrile

Database IDs

• MDL Number: MFCD04631689
• PubChem SID: 164292211
• PubChem CID: 2410804

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6015205
• LogD (pH = 7.4): 2.601524
• Log P: 2.601524
• Molar Refractivity: 75.7897 cm^3
• Polarizability: 27.446327 Å^3
• Polar Surface Area: 56.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.999

Product Information

• Purity: 95%