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

Systemtic Name: phenacyl 4-[3-(3-cyano-6-propyl-pyridin-2-yl)sulfanyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]benzoate Openeye Name: phenacyl 4-[3-[(3-cyano-6-propyl-2-pyridyl)sulfanyl]-2,5-dioxo-pyrrolidin-1-yl]benzoate CAS Name: 4-[3-[(3-cyano-6-propyl-2-pyridinyl)thio]-2,5-dioxo-1-pyrrolidinyl]benzoic acid phenacyl ester IUPAC Name: phenacyl 4-[3-(3-cyano-6-propylpyridin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate Traditional Name: 4-[3-[(3-cyano-6-propyl-2-pyridyl)thio]-2,5-diketo-pyrrolidino]benzoic acid phenacyl ester Formula: C28H23N3O5S MolecularWeight: 513.56432

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=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

CCCC1=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/C28H23N3O5S/c1-2-6-21-12-9-20(16-29)26(30-21)37-24-15-25(33)31(27(24)34)22-13-10-19(11-14-22)28(35)36-17-23(32)18-7-4-3-5-8-18/h3-5,7-14,24H,2,6,15,17H2,1H3