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

• ChemBase ID: 233237
• Molecular Formular: C12H9ClN2OS2
• Molecular Mass: 296.79566
• Monoisotopic Mass: 295.9844826
• SMILES: c12c(nc([nH]c1=O)C(Cl)C)scc2c1sccc1
• Canonical SMILES: CC(c1nc2scc(c2c(=O)[nH]1)c1cccs1)Cl
• InChI: InChI=1S/C12H9ClN2OS2/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: AKCGLKHQCNFVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04635934
• PubChem SID: 164289147
• PubChem CID: 3734227

CALCULATED PROPERTIES

• Acid pKa: 9.123291
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.250251
• LogD (pH = 7.4): 3.2431753
• Log P: 3.2503598
• Molar Refractivity: 74.9288 cm^3
• Polarizability: 28.825926 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 2.966

Product Information

• Purity: 95%