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

• ChemBase ID: 234127
• Molecular Formular: C17H18N2OS2
• Molecular Mass: 330.46762
• Monoisotopic Mass: 330.08605521
• SMILES: n1(c(nc2c(c1=O)c(c(s2)C)CC)S)c1cc(c(cc1)C)C
• Canonical SMILES: CCc1c(C)sc2c1c(=O)n(c(n2)S)c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H18N2OS2/c1-5-13-11(4)22-15-14(13)16(20)19(17(21)18-15)12-7-6-9(2)10(3)8-12/h6-8H,5H2,1-4H3,(H,18,21)
• InChIKey: UIHIATLKQCNESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263767
• PubChem SID: 164290037
• PubChem CID: 3812423

CALCULATED PROPERTIES

• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• Acid pKa: 6.0757017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.126009
• LogD (pH = 7.4): 5.276213
• Log P: 6.219118
• Molar Refractivity: 96.3791 cm^3
• Polarizability: 35.412834 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.967

Product Information

• Purity: 95%