5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 243984
• Molecular Formular: C17H18N2O2S2
• Molecular Mass: 346.46702
• Monoisotopic Mass: 346.08096983
• SMILES: n1(c(nc2c(c1=O)c(c(s2)C)CC)S)c1c(cc(cc1)OC)C
• Canonical SMILES: CCc1c(C)sc2c1c(=O)n(c(n2)S)c1ccc(cc1C)OC
• InChI: InChI=1S/C17H18N2O2S2/c1-5-12-10(3)23-15-14(12)16(20)19(17(22)18-15)13-7-6-11(21-4)8-9(13)2/h6-8H,5H2,1-4H3,(H,18,22)
• InChIKey: GYGBDBJRXKSCHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-ethyl-2-mercapto-3-(4-methoxy-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06655254
• PubChem SID: 164299894
• PubChem CID: 4849373

CALCULATED PROPERTIES

• Acid pKa: 5.9866524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4368105
• LogD (pH = 7.4): 4.57563
• Log P: 5.548025
• Molar Refractivity: 97.8011 cm^3
• Polarizability: 36.178368 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.514

Product Information

• Purity: 95%