3-methyl-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid

• ChemBase ID: 28475
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: n1(c(=S)[nH]c2c(c1=O)ccc(C(=O)O)c2)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(=S)n(c2=O)C
• InChI: InChI=1S/C10H8N2O3S/c1-12-8(13)6-3-2-5(9(14)15)4-7(6)11-10(12)16/h2-4H,1H3,(H,11,16)(H,14,15)
• InChIKey: CCTYTROLVDLRGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
• Synonyms: 3-Methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD07313045
• PubChem SID: 160991782
• PubChem CID: 4850197

CALCULATED PROPERTIES

• Acid pKa: 3.5826678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.056677945
• LogD (pH = 7.4): -2.3705153
• Log P: 2.168076
• Molar Refractivity: 63.9199 cm^3
• Polarizability: 23.053846 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false