[1-[(2-cyano-3-methyl-butan-2-yl)amino]-1-oxidanylidene-propan-2-yl] 4-(1,3-dithian-2-yl)benzoate

Systemtic Name: [1-[(2-cyano-3-methyl-butan-2-yl)amino]-1-oxidanylidene-propan-2-yl] 4-(1,3-dithian-2-yl)benzoate Openeye Name: [2-[(1-cyano-1,2-dimethyl-propyl)amino]-1-methyl-2-oxo-ethyl] 4-(1,3-dithian-2-yl)benzoate CAS Name: 4-(1,3-dithian-2-yl)benzoic acid [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate Traditional Name: 4-(1,3-dithian-2-yl)benzoic acid [2-[(1-cyano-1,2-dimethyl-propyl)amino]-2-keto-1-methyl-ethyl] ester Formula: C20H26N2O3S2 MolecularWeight: 406.56204

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C)(C#N)NC(=O)C(C)OC(=O)C1=CC=C(C=C1)C2SCCCS2

Isomeric SMILES

CC(C)C(C)(C#N)NC(=O)C(C)OC(=O)C1=CC=C(C=C1)C2SCCCS2

InChI

InChI=1S/C20H26N2O3S2/c1-13(2)20(4,12-21)22-17(23)14(3)25-18(24)15-6-8-16(9-7-15)19-26-10-5-11-27-19/h6-9,13-14,19H,5,10-11H2,1-4H3,(H,22,23)