ethyl 5-cyano-2,4-diphenyl-6-sulfanylidene-1,4,5,6-tetrahydropyridine-3-carboxylate

• ChemBase ID: 40845
• Molecular Formular: C21H18N2O2S
• Molecular Mass: 362.44482
• Monoisotopic Mass: 362.10889883
• SMILES: C1(=C(NC(=S)C(C1c1ccccc1)C#N)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(NC(=S)C(C1c1ccccc1)C#N)c1ccccc1
• InChI: InChI=1S/C21H18N2O2S/c1-2-25-21(24)18-17(14-9-5-3-6-10-14)16(13-22)20(26)23-19(18)15-11-7-4-8-12-15/h3-12,16-17H,2H2,1H3,(H,23,26)
• InChIKey: PZWSRGFTFGHOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-cyano-2,4-diphenyl-6-sulfanylidene-1,4,5,6-tetrahydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-cyano-2,4-diphenyl-6-sulfanylidene-4,5-dihydro-1H-pyridine-3-carboxylate
• Synonyms: Ethyl 5-cyano-2,4-diphenyl-6-thioxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate

Database IDs

• CAS Number: 105199-50-6
• MDL Number: MFCD03425736
• PubChem SID: 162045608
• PubChem CID: 2763675

CALCULATED PROPERTIES

• Acid pKa: 7.147444
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5817955
• LogD (pH = 7.4): 3.1549444
• Log P: 3.5913525
• Molar Refractivity: 106.0575 cm^3
• Polarizability: 40.785915 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 121 °C; 118-121°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%