tert-butyl 2-cyano-5-(2-oxidanylidene-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate

Systemtic Name: tert-butyl 2-cyano-5-(2-oxidanylidene-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate Openeye Name: tert-butyl 2-cyano-5-[2-oxo-5-propyl-5-(2-thienyl)-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate CAS Name: 2-cyano-5-(2-oxo-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-pyrrolecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-cyano-5-(2-oxo-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate Traditional Name: 2-cyano-5-[2-keto-5-propyl-5-(2-thienyl)-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid tert-butyl ester Formula: C26H27N3O4S MolecularWeight: 477.57528

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1(C2=C(C=CC(=C2)C3=CC=C(N3C(=O)OC(C)(C)C)C#N)NC(=O)CO1)C4=CC=CS4

Isomeric SMILES

CCCC1(C2=C(C=CC(=C2)C3=CC=C(N3C(=O)OC(C)(C)C)C#N)NC(=O)CO1)C4=CC=CS4

InChI

InChI=1S/C26H27N3O4S/c1-5-12-26(22-7-6-13-34-22)19-14-17(8-10-20(19)28-23(30)16-32-26)21-11-9-18(15-27)29(21)24(31)33-25(2,3)4/h6-11,13-14H,5,12,16H2,1-4H3,(H,28,30)