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

• ChemBase ID: 230409
• Molecular Formular: C11H12N2OS2
• Molecular Mass: 252.35578
• Monoisotopic Mass: 252.03910501
• SMILES: c12c(c(=O)n(c(n1)S)CC=C)cc(s2)CC
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)cc(s2)CC
• InChI: InChI=1S/C11H12N2OS2/c1-3-5-13-10(14)8-6-7(4-2)16-9(8)12-11(13)15/h3,6H,1,4-5H2,2H3,(H,12,15)
• InChIKey: ODLOVJGPCXJVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03011629
• PubChem SID: 164286319
• PubChem CID: 868506

CALCULATED PROPERTIES

• Acid pKa: 6.364739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7027512
• LogD (pH = 7.4): 2.9303298
• Log P: 3.7521453
• Molar Refractivity: 70.5636 cm^3
• Polarizability: 25.65339 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.943

Product Information

• Purity: 95%