2-(1-chloroethyl)-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 233169
• Molecular Formular: C14H11ClN2OS
• Molecular Mass: 290.76794
• Monoisotopic Mass: 290.02806166
• SMILES: c12c(nc([nH]c1=O)C(Cl)C)scc2c1ccccc1
• Canonical SMILES: CC(c1nc2scc(c2c(=O)[nH]1)c1ccccc1)Cl
• InChI: InChI=1S/C14H11ClN2OS/c1-8(15)12-16-13(18)11-10(7-19-14(11)17-12)9-5-3-2-4-6-9/h2-8H,1H3,(H,16,17,18)
• InChIKey: VCGWPHZYGGJSIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-chloroethyl)-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(1-chloroethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-(1-chloroethyl)-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD04635827
• PubChem SID: 164289079
• PubChem CID: 3346207

CALCULATED PROPERTIES

• Acid pKa: 9.142219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.473107
• LogD (pH = 7.4): 3.4663298
• Log P: 3.4732118
• Molar Refractivity: 78.0389 cm^3
• Polarizability: 30.110386 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 3.103

Product Information

• Purity: 95%