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

• ChemBase ID: 232972
• Molecular Formular: C16H16N2OS2
• Molecular Mass: 316.44104
• Monoisotopic Mass: 316.07040514
• SMILES: n1(c(nc2c(c1=O)c(c(s2)C)C)S)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1c(S)nc2c(c1=O)c(C)c(s2)C)C
• InChI: InChI=1S/C16H16N2OS2/c1-8-5-6-9(2)12(7-8)18-15(19)13-10(3)11(4)21-14(13)17-16(18)20/h5-7H,1-4H3,(H,17,20)
• InChIKey: MWMKKZYSLZBJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04632075
• PubChem SID: 164288882
• PubChem CID: 2412426

CALCULATED PROPERTIES

• Acid pKa: 6.04998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6767106
• LogD (pH = 7.4): 4.8228507
• Log P: 5.7745495
• Molar Refractivity: 91.7781 cm^3
• Polarizability: 33.573963 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.488

Product Information

• Purity: 95%