5-methyl-4-oxo-2-sulfanylidene-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

• ChemBase ID: 124666
• Molecular Formular: C9H7N3O3S
• Molecular Mass: 237.23518
• Monoisotopic Mass: 237.0208121
• SMILES: c12[nH]c(=S)[nH]c(=O)c1c(cc(n2)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(C)c2c(n1)[nH]c(=S)[nH]c2=O
• InChI: InChI=1S/C9H7N3O3S/c1-3-2-4(8(14)15)10-6-5(3)7(13)12-9(16)11-6/h2H,1H3,(H,14,15)(H2,10,11,12,13,16)
• InChIKey: ZDVOQJSBUXUIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-oxo-2-sulfanylidene-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-oxo-2-sulfanylidene-1H,3H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• Synonyms: 5-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylic acid

Database IDs

• PubChem SID: 162219019
• PubChem CID: 50877107

CALCULATED PROPERTIES

• Acid pKa: 3.6445332
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.1986012
• LogD (pH = 7.4): -1.7305086
• Log P: 2.2204568
• Molar Refractivity: 61.849 cm^3
• Polarizability: 22.14445 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true