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

• ChemBase ID: 28476
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: n1(c(=S)[nH]c2c(c1=O)ccc(C(=O)O)c2)CC
• Canonical SMILES: CCn1c(=S)[nH]c2c(c1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C11H10N2O3S/c1-2-13-9(14)7-4-3-6(10(15)16)5-8(7)12-11(13)17/h3-5H,2H2,1H3,(H,12,17)(H,15,16)
• InChIKey: JCGXPKNBKMBHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07312881
• PubChem SID: 160991783
• PubChem CID: 4850196

CALCULATED PROPERTIES

• Acid pKa: 3.5811734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27956992
• LogD (pH = 7.4): -2.0211098
• Log P: 2.524884
• Molar Refractivity: 68.6685 cm^3
• Polarizability: 24.885187 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false