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

Systemtic Name: ethyl 3-methyl-5-[3-(phenylmethyl)sulfonylpropanoylamino]-4-thiocyanato-thiophene-2-carboxylate Openeye Name: ethyl 5-(3-benzylsulfonylpropanoylamino)-3-methyl-4-thiocyanato-thiophene-2-carboxylate CAS Name: 3-methyl-5-[[1-oxo-3-(phenylmethyl)sulfonylpropyl]amino]-4-thiocyanato-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-(3-benzylsulfonylpropanoylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate Traditional Name: 5-(3-benzylsulfonylpropanoylamino)-3-methyl-4-thiocyanato-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)CC2=CC=CC=C2)SC#N)C

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)NC(=O)CCS(=O)(=O)CC2=CC=CC=C2)SC#N)C

InChI

InChI=1S/C19H20N2O5S3/c1-3-26-19(23)17-13(2)16(27-12-20)18(28-17)21-15(22)9-10-29(24,25)11-14-7-5-4-6-8-14/h4-8H,3,9-11H2,1-2H3,(H,21,22)