[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylate CAS Name: 1-cyclopropyl-2,5-dimethyl-3-pyrrolecarboxylic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate Traditional Name: 1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=C(N(C(=C2)C)C3CC3)C)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=C(N(C(=C2)C)C3CC3)C)C)SC#N

InChI

InChI=1S/C21H23N3O3S/c1-12-7-17(28-11-22)8-13(2)20(12)23-19(25)10-27-21(26)18-9-14(3)24(15(18)4)16-5-6-16/h7-9,16H,5-6,10H2,1-4H3,(H,23,25)