ethyl 5-carbamoyl-4-methyl-6-sulfanylidene-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 42445
• Molecular Formular: C10H12N2O3S
• Molecular Mass: 240.27888
• Monoisotopic Mass: 240.05686325
• SMILES: c1(c(c(c(=S)[nH]c1)C(=O)N)C)C(=O)OCC
• Canonical SMILES: Cc1c(c[nH]c(=S)c1C(=O)N)C(=O)OCC
• InChI: InChI=1S/C10H12N2O3S/c1-3-15-10(14)6-4-12-9(16)7(5(6)2)8(11)13/h4H,3H2,1-2H3,(H2,11,13)(H,12,16)
• InChIKey: AQNRGUBSLCYHLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-carbamoyl-4-methyl-6-sulfanylidene-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-carbamoyl-4-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate
• Synonyms: Ethyl 5-(aminocarbonyl)-4-methyl-6-thioxo-1,6-dihydro-3-pyridinecarboxylate

Database IDs

• MDL Number: MFCD03425818
• PubChem SID: 162047208
• PubChem CID: 2764420

CALCULATED PROPERTIES

• Acid pKa: 10.114298
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.101469316
• LogD (pH = 7.4): 0.10074034
• Log P: 0.10148244
• Molar Refractivity: 63.7316 cm^3
• Polarizability: 24.507921 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273 °C; 271-273°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%