1-(4-methoxyphenyl)-2-sulfanylidene-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 79192
• Molecular Formular: C14H11N3O2S
• Molecular Mass: 285.32104
• Monoisotopic Mass: 285.05719761
• SMILES: n1(c2ccc(cc2)OC)c(=S)[nH]c(=O)c2c1nccc2
• Canonical SMILES: COc1ccc(cc1)n1c(=S)[nH]c(=O)c2c1nccc2
• InChI: InChI=1S/C14H11N3O2S/c1-19-10-6-4-9(5-7-10)17-12-11(3-2-8-15-12)13(18)16-14(17)20/h2-8H,1H3,(H,16,18,20)
• InChIKey: HCAFQEQAMMNBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-sulfanylidene-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-sulfanylidene-3H-pyrido[2,3-d]pyrimidin-4-one
• Synonyms: 1-(4-Methoxyphenyl)-2-thioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 89374-59-4
• MDL Number: MFCD00067810
• PubChem SID: 162043955
• PubChem CID: 2774818

CALCULATED PROPERTIES

• Acid pKa: 9.909892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3779292
• LogD (pH = 7.4): 2.3766303
• Log P: 2.3779554
• Molar Refractivity: 79.2803 cm^3
• Polarizability: 30.046738 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%