tert-butyl 2-cyano-5-(5-methyl-2-oxidanylidene-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate

Systemtic Name: tert-butyl 2-cyano-5-(5-methyl-2-oxidanylidene-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate Openeye Name: tert-butyl 2-cyano-5-[5-methyl-2-oxo-5-(3-thienyl)-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate CAS Name: 2-cyano-5-[5-methyl-2-oxo-5-(3-thiophenyl)-1H-4,1-benzoxazepin-7-yl]-1-pyrrolecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate Traditional Name: 2-cyano-5-[2-keto-5-methyl-5-(3-thienyl)-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid tert-butyl ester Formula: C24H23N3O4S MolecularWeight: 449.52212

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=CC(=C2)C3=CC=C(N3C(=O)OC(C)(C)C)C#N)NC(=O)CO1)C4=CSC=C4

Isomeric SMILES

CC1(C2=C(C=CC(=C2)C3=CC=C(N3C(=O)OC(C)(C)C)C#N)NC(=O)CO1)C4=CSC=C4

InChI

InChI=1S/C24H23N3O4S/c1-23(2,3)31-22(29)27-17(12-25)6-8-20(27)15-5-7-19-18(11-15)24(4,16-9-10-32-14-16)30-13-21(28)26-19/h5-11,14H,13H2,1-4H3,(H,26,28)