[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate

Systemtic Name: [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate Openeye Name: [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxo-ethyl] 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-pyridinecarboxylic acid [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid [2-[1-adamantyl(2-cyanoethyl)amino]-2-keto-ethyl] ester Formula: C22H27N3O3S MolecularWeight: 413.53308

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=CC=N1)C(=O)OCC(=O)N(CCC#N)C23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CSC1=C(C=CC=N1)C(=O)OCC(=O)N(CCC#N)C23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C22H27N3O3S/c1-29-20-18(4-2-6-24-20)21(27)28-14-19(26)25(7-3-5-23)22-11-15-8-16(12-22)10-17(9-15)13-22/h2,4,6,15-17H,3,7-14H2,1H3