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

Systemtic Name: tert-butyl 2-cyano-5-(2-oxidanylidene-5-thiophen-2-yl-1,5-dihydro-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate Openeye Name: tert-butyl 2-cyano-5-[2-oxo-5-(2-thienyl)-1,5-dihydro-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate CAS Name: 2-cyano-5-(2-oxo-5-thiophen-2-yl-1,5-dihydro-4,1-benzoxazepin-7-yl)-1-pyrrolecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-cyano-5-(2-oxo-5-thiophen-2-yl-1,5-dihydro-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate Traditional Name: 2-cyano-5-[2-keto-5-(2-thienyl)-1,5-dihydro-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid tert-butyl ester Formula: C23H21N3O4S MolecularWeight: 435.49554

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1C(=CC=C1C2=CC3=C(C=C2)NC(=O)COC3C4=CC=CS4)C#N

Isomeric SMILES

CC(C)(C)OC(=O)N1C(=CC=C1C2=CC3=C(C=C2)NC(=O)COC3C4=CC=CS4)C#N

InChI

InChI=1S/C23H21N3O4S/c1-23(2,3)30-22(28)26-15(12-24)7-9-18(26)14-6-8-17-16(11-14)21(19-5-4-10-31-19)29-13-20(27)25-17/h4-11,21H,13H2,1-3H3,(H,25,27)