phenacyl 4-[3-(6-azanyl-3,5-dicyano-4-propan-2-yl-pyridin-2-yl)sulfanyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]benzoate

Systemtic Name: phenacyl 4-[3-(6-azanyl-3,5-dicyano-4-propan-2-yl-pyridin-2-yl)sulfanyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]benzoate Openeye Name: phenacyl 4-[3-[(6-amino-3,5-dicyano-4-isopropyl-2-pyridyl)sulfanyl]-2,5-dioxo-pyrrolidin-1-yl]benzoate CAS Name: 4-[3-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)thio]-2,5-dioxo-1-pyrrolidinyl]benzoic acid phenacyl ester IUPAC Name: phenacyl 4-[3-(6-amino-3,5-dicyano-4-propan-2-ylpyridin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate Traditional Name: 4-[3-[(6-amino-3,5-dicyano-4-isopropyl-2-pyridyl)thio]-2,5-diketo-pyrrolidino]benzoic acid phenacyl ester Formula: C29H23N5O5S MolecularWeight: 553.58842

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=C(C(=NC(=C1C#N)SC2CC(=O)N(C2=O)C3=CC=C(C=C3)C(=O)OCC(=O)C4=CC=CC=C4)N)C#N

Isomeric SMILES

CC(C)C1=C(C(=NC(=C1C#N)SC2CC(=O)N(C2=O)C3=CC=C(C=C3)C(=O)OCC(=O)C4=CC=CC=C4)N)C#N

InChI

InChI=1S/C29H23N5O5S/c1-16(2)25-20(13-30)26(32)33-27(21(25)14-31)40-23-12-24(36)34(28(23)37)19-10-8-18(9-11-19)29(38)39-15-22(35)17-6-4-3-5-7-17/h3-11,16,23H,12,15H2,1-2H3,(H2,32,33)