[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanylbenzoate

Systemtic Name: [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanylbenzoate Openeye Name: [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxo-ethyl] 4-methylsulfanylbenzoate CAS Name: 4-(methylthio)benzoic acid [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 4-methylsulfanylbenzoate Traditional Name: 4-(methylthio)benzoic acid [2-[1-adamantyl(2-cyanoethyl)amino]-2-keto-ethyl] ester Formula: C23H28N2O3S MolecularWeight: 412.54502

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(=O)OCC(=O)N(CCC#N)C23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CSC1=CC=C(C=C1)C(=O)OCC(=O)N(CCC#N)C23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C23H28N2O3S/c1-29-20-5-3-19(4-6-20)22(27)28-15-21(26)25(8-2-7-24)23-12-16-9-17(13-23)11-18(10-16)14-23/h3-6,16-18H,2,8-15H2,1H3