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

Systemtic Name: tert-butyl 2-cyano-5-(5-ethyl-2-oxidanylidene-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate Openeye Name: tert-butyl 2-cyano-5-[5-ethyl-2-oxo-5-(2-thienyl)-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate CAS Name: 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-pyrrolecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate Traditional Name: 2-cyano-5-[5-ethyl-2-keto-5-(2-thienyl)-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid tert-butyl ester Formula: C25H25N3O4S MolecularWeight: 463.5487

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(C2=C(C=CC(=C2)C3=CC=C(N3C(=O)OC(C)(C)C)C#N)NC(=O)CO1)C4=CC=CS4

Isomeric SMILES

CCC1(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/C25H25N3O4S/c1-5-25(21-7-6-12-33-21)18-13-16(8-10-19(18)27-22(29)15-31-25)20-11-9-17(14-26)28(20)23(30)32-24(2,3)4/h6-13H,5,15H2,1-4H3,(H,27,29)