ethyl 3-methyl-5-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-thiocyanato-thiophene-2-carboxylate

Systemtic Name: ethyl 3-methyl-5-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-thiocyanato-thiophene-2-carboxylate Openeye Name: ethyl 3-methyl-5-[3-(p-tolylsulfonyl)propanoylamino]-4-thiocyanato-thiophene-2-carboxylate CAS Name: 3-methyl-5-[[3-(4-methylphenyl)sulfonyl-1-oxopropyl]amino]-4-thiocyanato-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 3-methyl-5-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-thiocyanatothiophene-2-carboxylate Traditional Name: 3-methyl-4-thiocyanato-5-(3-tosylpropanoylamino)thiophene-2-carboxylic acid ethyl ester Formula: C19H20N2O5S3 MolecularWeight: 452.5675

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)NC(=O)CCS(=O)(=O)C2=CC=C(C=C2)C)SC#N)C

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)NC(=O)CCS(=O)(=O)C2=CC=C(C=C2)C)SC#N)C

InChI

InChI=1S/C19H20N2O5S3/c1-4-26-19(23)17-13(3)16(27-11-20)18(28-17)21-15(22)9-10-29(24,25)14-7-5-12(2)6-8-14/h5-8H,4,9-10H2,1-3H3,(H,21,22)