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

• ChemBase ID: 234750
• Molecular Formular: C16H16N2O2S2
• Molecular Mass: 332.44044
• Monoisotopic Mass: 332.06531976
• SMILES: c12c(nc(n(c1=O)CCCOC)S)sc(c2)c1ccccc1
• Canonical SMILES: COCCCn1c(S)nc2c(c1=O)cc(s2)c1ccccc1
• InChI: InChI=1S/C16H16N2O2S2/c1-20-9-5-8-18-15(19)12-10-13(11-6-3-2-4-7-11)22-14(12)17-16(18)21/h2-4,6-7,10H,5,8-9H2,1H3,(H,17,21)
• InChIKey: KCMDJLNVESVWTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-6-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(3-methoxypropyl)-6-phenyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-mercapto-3-(3-methoxypropyl)-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06342814
• PubChem SID: 164290660
• PubChem CID: 2081075

CALCULATED PROPERTIES

• Acid pKa: 6.4872766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5485482
• LogD (pH = 7.4): 2.8259523
• Log P: 3.5873816
• Molar Refractivity: 92.6498 cm^3
• Polarizability: 35.754402 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.518

Product Information

• Purity: 95%