3-(3-ethoxypropyl)-5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 234061
• Molecular Formular: C13H18N2O2S2
• Molecular Mass: 298.42422
• Monoisotopic Mass: 298.08096983
• SMILES: c12c(nc(n(c1=O)CCCOCC)S)sc(c2C)C
• Canonical SMILES: CCOCCCn1c(S)nc2c(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C13H18N2O2S2/c1-4-17-7-5-6-15-12(16)10-8(2)9(3)19-11(10)14-13(15)18/h4-7H2,1-3H3,(H,14,18)
• InChIKey: LSGFERQHNHYBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethoxypropyl)-5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(3-ethoxypropyl)-5,6-dimethyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-(3-ethoxypropyl)-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD05266685
• PubChem SID: 164289971
• PubChem CID: 2095676

CALCULATED PROPERTIES

• Acid pKa: 6.483723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4209273
• LogD (pH = 7.4): 2.6966553
• Log P: 3.4595404
• Molar Refractivity: 82.5756 cm^3
• Polarizability: 30.20858 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.897

Product Information

• Purity: 95%