methyl 4-[2-[(3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridin-4-yl)carbonylamino]ethyl]benzoate

Systemtic Name: methyl 4-[2-[(3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridin-4-yl)carbonylamino]ethyl]benzoate Openeye Name: methyl 4-[2-[(3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carbonyl)amino]ethyl]benzoate CAS Name: 4-[2-[[[3-cyano-6-cyclopropyl-2-(methylthio)-4-pyridinyl]-oxomethyl]amino]ethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[2-[(3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carbonyl)amino]ethyl]benzoate Traditional Name: 4-[2-[[3-cyano-6-cyclopropyl-2-(methylthio)isonicotinoyl]amino]ethyl]benzoic acid methyl ester Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CCNC(=O)C2=CC(=NC(=C2C#N)SC)C3CC3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CCNC(=O)C2=CC(=NC(=C2C#N)SC)C3CC3

InChI

InChI=1S/C21H21N3O3S/c1-27-21(26)15-5-3-13(4-6-15)9-10-23-19(25)16-11-18(14-7-8-14)24-20(28-2)17(16)12-22/h3-6,11,14H,7-10H2,1-2H3,(H,23,25)