ethyl 4-[3-(6-butyl-3-cyano-pyridin-2-yl)sulfanylpropanoylamino]benzoate

Systemtic Name: ethyl 4-[3-(6-butyl-3-cyano-pyridin-2-yl)sulfanylpropanoylamino]benzoate Openeye Name: ethyl 4-[3-[(6-butyl-3-cyano-2-pyridyl)sulfanyl]propanoylamino]benzoate CAS Name: 4-[[3-[(6-butyl-3-cyano-2-pyridinyl)thio]-1-oxopropyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[3-(6-butyl-3-cyanopyridin-2-yl)sulfanylpropanoylamino]benzoate Traditional Name: 4-[3-[(6-butyl-3-cyano-2-pyridyl)thio]propanoylamino]benzoic acid ethyl ester Formula: C22H25N3O3S MolecularWeight: 411.5172

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=C(C=C1)C#N)SCCC(=O)NC2=CC=C(C=C2)C(=O)OCC

Isomeric SMILES

CCCCC1=NC(=C(C=C1)C#N)SCCC(=O)NC2=CC=C(C=C2)C(=O)OCC

InChI

InChI=1S/C22H25N3O3S/c1-3-5-6-18-12-9-17(15-23)21(25-18)29-14-13-20(26)24-19-10-7-16(8-11-19)22(27)28-4-2/h7-12H,3-6,13-14H2,1-2H3,(H,24,26)