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

Systemtic Name: tert-butyl 2-cyano-5-(2-oxidanylidene-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate Openeye Name: tert-butyl 2-cyano-5-[2-oxo-5,5-bis(2-thienyl)-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate CAS Name: 2-cyano-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-pyrrolecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-cyano-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate Traditional Name: 2-cyano-5-[2-keto-5,5-bis(2-thienyl)-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid tert-butyl ester Formula: C27H23N3O4S2 MolecularWeight: 517.61922

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1C(=CC=C1C2=CC3=C(C=C2)NC(=O)COC3(C4=CC=CS4)C5=CC=CS5)C#N

Isomeric SMILES

CC(C)(C)OC(=O)N1C(=CC=C1C2=CC3=C(C=C2)NC(=O)COC3(C4=CC=CS4)C5=CC=CS5)C#N

InChI

InChI=1S/C27H23N3O4S2/c1-26(2,3)34-25(32)30-18(15-28)9-11-21(30)17-8-10-20-19(14-17)27(22-6-4-12-35-22,23-7-5-13-36-23)33-16-24(31)29-20/h4-14H,16H2,1-3H3,(H,29,31)