6-acetyl-2-(chloromethyl)-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 232679
• Molecular Formular: C10H9ClN2O2S
• Molecular Mass: 256.70866
• Monoisotopic Mass: 256.00732622
• SMILES: c12c(sc(c1C)C(=O)C)nc([nH]c2=O)CCl
• Canonical SMILES: ClCc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)C
• InChI: InChI=1S/C10H9ClN2O2S/c1-4-7-9(15)12-6(3-11)13-10(7)16-8(4)5(2)14/h3H2,1-2H3,(H,12,13,15)
• InChIKey: OWNMQNDBYWKYQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-2-(chloromethyl)-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-acetyl-2-(chloromethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-acetyl-2-(chloromethyl)-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD04623505
• PubChem SID: 164288589
• PubChem CID: 2398058

CALCULATED PROPERTIES

• Acid pKa: 9.227376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4606527
• LogD (pH = 7.4): 1.4550554
• Log P: 1.4607306
• Molar Refractivity: 63.6369 cm^3
• Polarizability: 23.005203 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 0.91

Product Information

• Purity: 95%