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

Systemtic Name: phenacyl 4-[3-(6-butyl-3-cyano-pyridin-2-yl)sulfanyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]benzoate Openeye Name: phenacyl 4-[3-[(6-butyl-3-cyano-2-pyridyl)sulfanyl]-2,5-dioxo-pyrrolidin-1-yl]benzoate CAS Name: 4-[3-[(6-butyl-3-cyano-2-pyridinyl)thio]-2,5-dioxo-1-pyrrolidinyl]benzoic acid phenacyl ester IUPAC Name: phenacyl 4-[3-(6-butyl-3-cyanopyridin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate Traditional Name: 4-[3-[(6-butyl-3-cyano-2-pyridyl)thio]-2,5-diketo-pyrrolidino]benzoic acid phenacyl ester Formula: C29H25N3O5S MolecularWeight: 527.5909

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=C(C=C1)C#N)SC2CC(=O)N(C2=O)C3=CC=C(C=C3)C(=O)OCC(=O)C4=CC=CC=C4

Isomeric SMILES

CCCCC1=NC(=C(C=C1)C#N)SC2CC(=O)N(C2=O)C3=CC=C(C=C3)C(=O)OCC(=O)C4=CC=CC=C4

InChI

InChI=1S/C29H25N3O5S/c1-2-3-9-22-13-10-21(17-30)27(31-22)38-25-16-26(34)32(28(25)35)23-14-11-20(12-15-23)29(36)37-18-24(33)19-7-5-4-6-8-19/h4-8,10-15,25H,2-3,9,16,18H2,1H3