3-(3-methoxyphenyl)-2-sulfanyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 115575
• Molecular Formular: C13H12N2O2S2
• Molecular Mass: 292.37658
• Monoisotopic Mass: 292.03401963
• SMILES: n1(c(=O)c2c(nc1S)CCS2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(S)nc2c(c1=O)SCC2
• InChI: InChI=1S/C13H12N2O2S2/c1-17-9-4-2-3-8(7-9)15-12(16)11-10(5-6-19-11)14-13(15)18/h2-4,7H,5-6H2,1H3,(H,14,18)
• InChIKey: NMZOLEMMBWPFLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-2-sulfanyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(3-methoxyphenyl)-2-sulfanyl-6H,7H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 2-mercapto-3-(3-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD11986665
• PubChem SID: 162100935
• PubChem CID: 33677794

CALCULATED PROPERTIES

• Acid pKa: 6.0946445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3948827
• LogD (pH = 7.4): 1.5488331
• Log P: 2.4854116
• Molar Refractivity: 80.517 cm^3
• Polarizability: 30.303024 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.253

Product Information

• Purity: 95+%