(5-azanyl-4-cyano-2-ethoxycarbonyl-thiophen-3-yl)methyl 1,3-bis(oxidanylidene)-2-phenethyl-isoindole-5-carboxylate

Systemtic Name: (5-azanyl-4-cyano-2-ethoxycarbonyl-thiophen-3-yl)methyl 1,3-bis(oxidanylidene)-2-phenethyl-isoindole-5-carboxylate Openeye Name: (5-amino-4-cyano-2-ethoxycarbonyl-3-thienyl)methyl 1,3-dioxo-2-phenethyl-isoindoline-5-carboxylate CAS Name: 1,3-dioxo-2-phenethyl-5-isoindolecarboxylic acid (5-amino-4-cyano-2-ethoxycarbonyl-3-thiophenyl)methyl ester IUPAC Name: (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1,3-dioxo-2-phenethylisoindole-5-carboxylate Traditional Name: 1,3-diketo-2-phenethyl-isoindoline-5-carboxylic acid (5-amino-2-carbethoxy-4-cyano-3-thienyl)methyl ester Formula: C26H21N3O6S MolecularWeight: 503.52644

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)N)C#N)COC(=O)C2=CC3=C(C=C2)C(=O)N(C3=O)CCC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)N)C#N)COC(=O)C2=CC3=C(C=C2)C(=O)N(C3=O)CCC4=CC=CC=C4

InChI

InChI=1S/C26H21N3O6S/c1-2-34-26(33)21-20(19(13-27)22(28)36-21)14-35-25(32)16-8-9-17-18(12-16)24(31)29(23(17)30)11-10-15-6-4-3-5-7-15/h3-9,12H,2,10-11,14,28H2,1H3