3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid

• ChemBase ID: 28474
• Molecular Formular: C12H12N2O4S
• Molecular Mass: 280.29968
• Monoisotopic Mass: 280.05177787
• SMILES: n1(c(=S)[nH]c2c(c1=O)ccc(C(=O)O)c2)CCOC
• Canonical SMILES: COCCn1c(=S)[nH]c2c(c1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C12H12N2O4S/c1-18-5-4-14-10(15)8-3-2-7(11(16)17)6-9(8)13-12(14)19/h2-3,6H,4-5H2,1H3,(H,13,19)(H,16,17)
• InChIKey: VKQMTYJOEYKXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
• Synonyms: 3-(2-Methoxyethyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD02650794
• PubChem SID: 160991781
• PubChem CID: 4641995

CALCULATED PROPERTIES

• Acid pKa: 3.5806959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12487795
• LogD (pH = 7.4): -2.4251363
• Log P: 2.1211007
• Molar Refractivity: 74.9634 cm^3
• Polarizability: 27.445972 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false