[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-methyl-1-benzofuran-2-carboxylate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-methyl-1-benzofuran-2-carboxylate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 3-methylbenzofuran-2-carboxylate CAS Name: 3-methyl-2-benzofurancarboxylic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate Traditional Name: 3-methylcoumarilic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C21H18N2O4S MolecularWeight: 394.44362

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=C(C3=CC=CC=C3O2)C)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=C(C3=CC=CC=C3O2)C)C)SC#N

InChI

InChI=1S/C21H18N2O4S/c1-12-8-15(28-11-22)9-13(2)19(12)23-18(24)10-26-21(25)20-14(3)16-6-4-5-7-17(16)27-20/h4-9H,10H2,1-3H3,(H,23,24)