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

• ChemBase ID: 232862
• Molecular Formular: C15H14N2O3S
• Molecular Mass: 302.34826
• Monoisotopic Mass: 302.07251332
• SMILES: c12c(nc([nH]c1=O)C)scc2c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1csc2c1c(=O)[nH]c(n2)C
• InChI: InChI=1S/C15H14N2O3S/c1-8-16-14(18)13-10(7-21-15(13)17-8)9-4-5-11(19-2)12(6-9)20-3/h4-7H,1-3H3,(H,16,17,18)
• InChIKey: FOXUMRCUZSOQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04628043
• PubChem SID: 164288772
• PubChem CID: 2409210

CALCULATED PROPERTIES

• Acid pKa: 9.522619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0516405
• LogD (pH = 7.4): 2.0488904
• Log P: 2.0517612
• Molar Refractivity: 81.7182 cm^3
• Polarizability: 31.490208 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 2.184

Product Information

• Purity: 95%