diethyl 5-[4-[2-(azepan-1-yl)-5-nitro-phenyl]-3-cyano-2-oxidanylidene-but-3-enyl]-3-methyl-thiophene-2,4-dicarboxylate

Systemtic Name: diethyl 5-[4-[2-(azepan-1-yl)-5-nitro-phenyl]-3-cyano-2-oxidanylidene-but-3-enyl]-3-methyl-thiophene-2,4-dicarboxylate Openeye Name: diethyl 5-[4-[2-(azepan-1-yl)-5-nitro-phenyl]-3-cyano-2-oxo-but-3-enyl]-3-methyl-thiophene-2,4-dicarboxylate CAS Name: 5-[4-[2-(1-azepanyl)-5-nitrophenyl]-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester IUPAC Name: diethyl 5-[4-[2-(azepan-1-yl)-5-nitrophenyl]-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate Traditional Name: 5-[4-[2-(azepan-1-yl)-5-nitro-phenyl]-3-cyano-2-keto-but-3-enyl]-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester Formula: C28H31N3O7S MolecularWeight: 553.62664

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)CC(=O)C(=CC2=C(C=CC(=C2)[N+](=O)[O-])N3CCCCCC3)C#N

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)CC(=O)C(=CC2=C(C=CC(=C2)[N+](=O)[O-])N3CCCCCC3)C#N

InChI

InChI=1S/C28H31N3O7S/c1-4-37-27(33)25-18(3)26(28(34)38-5-2)39-24(25)16-23(32)20(17-29)14-19-15-21(31(35)36)10-11-22(19)30-12-8-6-7-9-13-30/h10-11,14-15H,4-9,12-13,16H2,1-3H3