3-(2-methoxyethyl)-5-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 234068
• Molecular Formular: C15H14N2O2S2
• Molecular Mass: 318.41386
• Monoisotopic Mass: 318.0496697
• SMILES: c12c(nc(n(c1=O)CCOC)S)scc2c1ccccc1
• Canonical SMILES: COCCn1c(S)nc2c(c1=O)c(cs2)c1ccccc1
• InChI: InChI=1S/C15H14N2O2S2/c1-19-8-7-17-14(18)12-11(10-5-3-2-4-6-10)9-21-13(12)16-15(17)20/h2-6,9H,7-8H2,1H3,(H,16,20)
• InChIKey: NCWXSSXMHIBWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-5-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(2-methoxyethyl)-5-phenyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-mercapto-3-(2-methoxyethyl)-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD05263752
• PubChem SID: 164289978
• PubChem CID: 3836481

CALCULATED PROPERTIES

• Acid pKa: 6.4661765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.489734
• LogD (pH = 7.4): 2.7581432
• Log P: 3.5307157
• Molar Refractivity: 88.0003 cm^3
• Polarizability: 33.90816 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.48

Product Information

• Purity: 95%