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

• ChemBase ID: 251094
• Molecular Formular: C13H10N2O2S
• Molecular Mass: 258.2957
• Monoisotopic Mass: 258.04629857
• SMILES: c12c(nc[nH]c2=O)scc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1csc2c1c(=O)[nH]cn2
• InChI: InChI=1S/C13H10N2O2S/c1-17-9-4-2-8(3-5-9)10-6-18-13-11(10)12(16)14-7-15-13/h2-7H,1H3,(H,14,15,16)
• InChIKey: VCWRNMKIIYUFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01097093
• PubChem SID: 164307004
• PubChem CID: 727650

CALCULATED PROPERTIES

• Acid pKa: 9.767355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1606297
• LogD (pH = 7.4): 2.1590953
• Log P: 2.1607337
• Molar Refractivity: 70.7645 cm^3
• Polarizability: 27.120207 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.952

Product Information

• Purity: 95%