2-{[5-cyano-3-(ethoxycarbonyl)-6-methylpyridin-2-yl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase ID: 78626
• Molecular Formular: C15H13N3O3S
• Molecular Mass: 315.34702
• Monoisotopic Mass: 315.06776229
• SMILES: [n+]1(c(cccc1)Sc1nc(c(cc1C(=O)OCC)C#N)C)[O-]
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1Sc1cccc[n+]1[O-])C
• InChI: InChI=1S/C15H13N3O3S/c1-3-21-15(19)12-8-11(9-16)10(2)17-14(12)22-13-6-4-5-7-18(13)20/h4-8H,3H2,1-2H3
• InChIKey: ZLJYKZFFYWACAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-cyano-3-(ethoxycarbonyl)-6-methylpyridin-2-yl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-{[5-cyano-3-(ethoxycarbonyl)-6-methylpyridin-2-yl]sulfanyl}pyridin-1-ium-1-olate
• Synonyms: 2-{[5-cyano-3-(ethoxycarbonyl)-6-methylpyridin-2-yl]thio}pyridinium-1-olate

Database IDs

• MDL Number: MFCD01312023
• PubChem SID: 162043389
• PubChem CID: 2774063

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.01558
• LogD (pH = 7.4): 2.0155802
• Log P: 2.0155802
• Molar Refractivity: 84.7401 cm^3
• Polarizability: 31.557486 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true