2-[2-(chloromethyl)-4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetonitrile

• ChemBase ID: 236326
• Molecular Formular: C15H10ClN3OS
• Molecular Mass: 315.7774
• Monoisotopic Mass: 315.02331064
• SMILES: c12c(nc(n(c1=O)CC#N)CCl)scc2c1ccccc1
• Canonical SMILES: N#CCn1c(CCl)nc2c(c1=O)c(cs2)c1ccccc1
• InChI: InChI=1S/C15H10ClN3OS/c16-8-12-18-14-13(15(20)19(12)7-6-17)11(9-21-14)10-4-2-1-3-5-10/h1-5,9H,7-8H2
• InChIKey: VPEDMXKXYJDQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(chloromethyl)-4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetonitrile
• IUPAC Traditional name: 2-[2-(chloromethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
• Synonyms: [2-(chloromethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl]acetonitrile

Database IDs

• MDL Number: MFCD04635880
• PubChem SID: 164292236
• PubChem CID: 2452225

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6640544
• LogD (pH = 7.4): 2.6640558
• Log P: 2.6640558
• Molar Refractivity: 83.5056 cm^3
• Polarizability: 31.808645 Å^3
• Polar Surface Area: 56.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.315

Product Information

• Purity: 95%