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

• ChemBase ID: 249086
• Molecular Formular: C16H14N2OS2
• Molecular Mass: 314.42516
• Monoisotopic Mass: 314.05475508
• SMILES: c12c(nc(n(c1=O)CC=C)S)sc(c2C)c1ccccc1
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)c(C)c(s2)c1ccccc1
• InChI: InChI=1S/C16H14N2OS2/c1-3-9-18-15(19)12-10(2)13(11-7-5-4-6-8-11)21-14(12)17-16(18)20/h3-8H,1,9H2,2H3,(H,17,20)
• InChIKey: XORCMPRMIBDIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655612
• PubChem SID: 164304996
• PubChem CID: 4844774

CALCULATED PROPERTIES

• Acid pKa: 6.5367613
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.783898
• LogD (pH = 7.4): 4.083485
• Log P: 4.8190684
• Molar Refractivity: 90.9448 cm^3
• Polarizability: 34.73911 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.212

Product Information

• Purity: 95%