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

• ChemBase ID: 252002
• Molecular Formular: C12H9ClN2O2S
• Molecular Mass: 280.73006
• Monoisotopic Mass: 280.00732622
• SMILES: c12c(nc([nH]c1=O)C(Cl)C)scc2c1occc1
• Canonical SMILES: CC(c1nc2scc(c2c(=O)[nH]1)c1ccco1)Cl
• InChI: InChI=1S/C12H9ClN2O2S/c1-6(13)10-14-11(16)9-7(5-18-12(9)15-10)8-3-2-4-17-8/h2-6H,1H3,(H,14,15,16)
• InChIKey: MDBVBMDFOMLSOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07843121
• PubChem SID: 164307912
• PubChem CID: 16227068

CALCULATED PROPERTIES

• Acid pKa: 9.096781
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5333476
• LogD (pH = 7.4): 2.5258238
• Log P: 2.5334585
• Molar Refractivity: 70.4298 cm^3
• Polarizability: 27.050804 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.9

Product Information

• Purity: 95%