(1-cyanoindolizin-2-yl)methyl 2-[(1-cyanoindolizin-2-yl)methylsulfanyl]pyridine-3-carboxylate

Systemtic Name: (1-cyanoindolizin-2-yl)methyl 2-[(1-cyanoindolizin-2-yl)methylsulfanyl]pyridine-3-carboxylate Openeye Name: (1-cyanoindolizin-2-yl)methyl 2-[(1-cyanoindolizin-2-yl)methylsulfanyl]pyridine-3-carboxylate CAS Name: 2-[(1-cyano-2-indolizinyl)methylthio]-3-pyridinecarboxylic acid (1-cyano-2-indolizinyl)methyl ester IUPAC Name: (1-cyanoindolizin-2-yl)methyl 2-[(1-cyanoindolizin-2-yl)methylsulfanyl]pyridine-3-carboxylate Traditional Name: 2-[(1-cyanoindolizin-2-yl)methylthio]nicotinic acid (1-cyanoindolizin-2-yl)methyl ester Formula: C26H17N5O2S MolecularWeight: 463.51048

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C(=CN2C=C1)COC(=O)C3=C(N=CC=C3)SCC4=CN5C=CC=CC5=C4C#N)C#N

Isomeric SMILES

C1=CC2=C(C(=CN2C=C1)COC(=O)C3=C(N=CC=C3)SCC4=CN5C=CC=CC5=C4C#N)C#N

InChI

InChI=1S/C26H17N5O2S/c27-12-21-18(14-30-10-3-1-7-23(21)30)16-33-26(32)20-6-5-9-29-25(20)34-17-19-15-31-11-4-2-8-24(31)22(19)13-28/h1-11,14-15H,16-17H2