(1-cyanoindolizin-2-yl)methyl 2-[2-[(3-cyanophenyl)amino]-2-oxidanylidene-ethyl]sulfanylbenzoate

Systemtic Name: (1-cyanoindolizin-2-yl)methyl 2-[2-[(3-cyanophenyl)amino]-2-oxidanylidene-ethyl]sulfanylbenzoate Openeye Name: (1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxo-ethyl]sulfanylbenzoate CAS Name: 2-[[2-(3-cyanoanilino)-2-oxoethyl]thio]benzoic acid (1-cyano-2-indolizinyl)methyl ester IUPAC Name: (1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate Traditional Name: 2-[[2-(3-cyanoanilino)-2-keto-ethyl]thio]benzoic acid (1-cyanoindolizin-2-yl)methyl ester Formula: C26H18N4O3S MolecularWeight: 466.51112

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)OCC2=CN3C=CC=CC3=C2C#N)SCC(=O)NC4=CC=CC(=C4)C#N

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)OCC2=CN3C=CC=CC3=C2C#N)SCC(=O)NC4=CC=CC(=C4)C#N

InChI

InChI=1S/C26H18N4O3S/c27-13-18-6-5-7-20(12-18)29-25(31)17-34-24-10-2-1-8-21(24)26(32)33-16-19-15-30-11-4-3-9-23(30)22(19)14-28/h1-12,15H,16-17H2,(H,29,31)