5,6-dimethyl-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 229993
• Molecular Formular: C11H12N2OS2
• Molecular Mass: 252.35578
• Monoisotopic Mass: 252.03910501
• SMILES: c12c(nc(n(c1=O)CC=C)S)sc(c2C)C
• Canonical SMILES: Cc1c(C)sc2c1c(=O)n(CC=C)c(n2)S
• InChI: InChI=1S/C11H12N2OS2/c1-4-5-13-10(14)8-6(2)7(3)16-9(8)12-11(13)15/h4H,1,5H2,2-3H3,(H,12,15)
• InChIKey: UIDZXXIBHNLIGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5,6-dimethyl-3-(prop-2-en-1-yl)-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-Allyl-2-mercapto-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 51486-16-9
• MDL Number: MFCD01911592
• PubChem SID: 164285903
• PubChem CID: 722257

CALCULATED PROPERTIES

• Acid pKa: 6.421294
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7765043
• LogD (pH = 7.4): 3.0261853
• Log P: 3.820998
• Molar Refractivity: 71.0808 cm^3
• Polarizability: 25.571648 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.863

Product Information

• Purity: 95%