ethyl 5-nitro-3-(phenethylsulfanylmethyl)-1-benzothiophene-2-carboxylate

Systemtic Name: ethyl 5-nitro-3-(phenethylsulfanylmethyl)-1-benzothiophene-2-carboxylate Openeye Name: ethyl 5-nitro-3-(phenethylsulfanylmethyl)benzothiophene-2-carboxylate CAS Name: 5-nitro-3-[(phenethylthio)methyl]-1-benzothiophene-2-carboxylic acid ethyl ester IUPAC Name: ethyl 5-nitro-3-(phenethylsulfanylmethyl)-1-benzothiophene-2-carboxylate Traditional Name: 5-nitro-3-[(phenethylthio)methyl]benzothiophene-2-carboxylic acid ethyl ester Formula: C20H19NO4S2 MolecularWeight: 401.49916

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=C(S1)C=CC(=C2)[N+](=O)[O-])CSCCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=C(C2=C(S1)C=CC(=C2)[N+](=O)[O-])CSCCC3=CC=CC=C3

InChI

InChI=1S/C20H19NO4S2/c1-2-25-20(22)19-17(13-26-11-10-14-6-4-3-5-7-14)16-12-15(21(23)24)8-9-18(16)27-19/h3-9,12H,2,10-11,13H2,1H3