ethyl 5-nitro-2-[4-(phenylmethylsulfanyl)butanoylamino]thiophene-3-carboxylate

Systemtic Name: ethyl 5-nitro-2-[4-(phenylmethylsulfanyl)butanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 2-(4-benzylsulfanylbutanoylamino)-5-nitro-thiophene-3-carboxylate CAS Name: 5-nitro-2-[[1-oxo-4-(phenylmethylthio)butyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-(4-benzylsulfanylbutanoylamino)-5-nitrothiophene-3-carboxylate Traditional Name: 2-[4-(benzylthio)butanoylamino]-5-nitro-thiophene-3-carboxylic acid ethyl ester Formula: C18H20N2O5S2 MolecularWeight: 408.4918

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)[N+](=O)[O-])NC(=O)CCCSCC2=CC=CC=C2

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)[N+](=O)[O-])NC(=O)CCCSCC2=CC=CC=C2

InChI

InChI=1S/C18H20N2O5S2/c1-2-25-18(22)14-11-16(20(23)24)27-17(14)19-15(21)9-6-10-26-12-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3,(H,19,21)