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

• ChemBase ID: 259842
• Molecular Formular: C14H13N3OS2
• Molecular Mass: 303.40252
• Monoisotopic Mass: 303.05000405
• SMILES: n1(c(=O)c2c(nc1S)sc(c2C)C)Cc1ncccc1
• Canonical SMILES: Cc1sc2c(c1C)c(=O)n(c(n2)S)Cc1ccccn1
• InChI: InChI=1S/C14H13N3OS2/c1-8-9(2)20-12-11(8)13(18)17(14(19)16-12)7-10-5-3-4-6-15-10/h3-6H,7H2,1-2H3,(H,16,19)
• InChIKey: IMJOGNALLHYNPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969630
• PubChem SID: 164315752
• PubChem CID: 19620646

CALCULATED PROPERTIES

• Acid pKa: 6.31742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6183655
• LogD (pH = 7.4): 2.8327641
• Log P: 3.6780207
• Molar Refractivity: 83.8516 cm^3
• Polarizability: 30.822294 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.36

Product Information

• Purity: 95%