ethyl 3-methyl-5-[(3-methylsulfonylphenyl)carbonylamino]-4-thiocyanato-thiophene-2-carboxylate

Systemtic Name: ethyl 3-methyl-5-[(3-methylsulfonylphenyl)carbonylamino]-4-thiocyanato-thiophene-2-carboxylate Openeye Name: ethyl 3-methyl-5-[(3-methylsulfonylbenzoyl)amino]-4-thiocyanato-thiophene-2-carboxylate CAS Name: 3-methyl-5-[[(3-methylsulfonylphenyl)-oxomethyl]amino]-4-thiocyanato-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 3-methyl-5-[(3-methylsulfonylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate Traditional Name: 5-[(3-mesylbenzoyl)amino]-3-methyl-4-thiocyanato-thiophene-2-carboxylic acid ethyl ester Formula: C17H16N2O5S3 MolecularWeight: 424.51434

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H16N2O5S3/c1-4-24-17(21)14-10(2)13(25-9-18)16(26-14)19-15(20)11-6-5-7-12(8-11)27(3,22)23/h5-8H,4H2,1-3H3,(H,19,20)