5-(5-methyl-2-oxidanylidene-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-1-(phenylmethyl)pyrrole-2-carbonitrile

Systemtic Name: 5-(5-methyl-2-oxidanylidene-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-1-(phenylmethyl)pyrrole-2-carbonitrile Openeye Name: 1-benzyl-5-[5-methyl-2-oxo-5-(3-thienyl)-1H-4,1-benzoxazepin-7-yl]pyrrole-2-carbonitrile CAS Name: 5-[5-methyl-2-oxo-5-(3-thiophenyl)-1H-4,1-benzoxazepin-7-yl]-1-(phenylmethyl)-2-pyrrolecarbonitrile IUPAC Name: 1-benzyl-5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile Traditional Name: 1-benzyl-5-[2-keto-5-methyl-5-(3-thienyl)-1H-4,1-benzoxazepin-7-yl]pyrrole-2-carbonitrile Formula: C26H21N3O2S MolecularWeight: 439.52884

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=CC(=C2)C3=CC=C(N3CC4=CC=CC=C4)C#N)NC(=O)CO1)C5=CSC=C5

Isomeric SMILES

CC1(C2=C(C=CC(=C2)C3=CC=C(N3CC4=CC=CC=C4)C#N)NC(=O)CO1)C5=CSC=C5

InChI

InChI=1S/C26H21N3O2S/c1-26(20-11-12-32-17-20)22-13-19(7-9-23(22)28-25(30)16-31-26)24-10-8-21(14-27)29(24)15-18-5-3-2-4-6-18/h2-13,17H,15-16H2,1H3,(H,28,30)