ethyl 3-methyl-5-[2-(phenylmethylsulfanyl)ethanoylamino]-4-thiocyanato-thiophene-2-carboxylate

Systemtic Name: ethyl 3-methyl-5-[2-(phenylmethylsulfanyl)ethanoylamino]-4-thiocyanato-thiophene-2-carboxylate Openeye Name: ethyl 5-[(2-benzylsulfanylacetyl)amino]-3-methyl-4-thiocyanato-thiophene-2-carboxylate CAS Name: 3-methyl-5-[[1-oxo-2-(phenylmethylthio)ethyl]amino]-4-thiocyanato-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[(2-benzylsulfanylacetyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate Traditional Name: 5-[[2-(benzylthio)acetyl]amino]-3-methyl-4-thiocyanato-thiophene-2-carboxylic acid ethyl ester Formula: C18H18N2O3S3 MolecularWeight: 406.54212

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)NC(=O)CSCC2=CC=CC=C2)SC#N)C

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)NC(=O)CSCC2=CC=CC=C2)SC#N)C

InChI

InChI=1S/C18H18N2O3S3/c1-3-23-18(22)16-12(2)15(25-11-19)17(26-16)20-14(21)10-24-9-13-7-5-4-6-8-13/h4-8H,3,9-10H2,1-2H3,(H,20,21)