tert-butyl 2-cyano-5-(4-methyl-2-oxidanylidene-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylate

Systemtic Name: tert-butyl 2-cyano-5-(4-methyl-2-oxidanylidene-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylate Openeye Name: tert-butyl 2-cyano-5-[4-methyl-2-oxo-4-(2-thienyl)-1H-3,1-benzoxazin-6-yl]pyrrole-1-carboxylate CAS Name: 2-cyano-5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1-pyrrolecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-cyano-5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylate Traditional Name: 2-cyano-5-[2-keto-4-methyl-4-(2-thienyl)-1H-3,1-benzoxazin-6-yl]pyrrole-1-carboxylic acid tert-butyl ester Formula: C23H21N3O4S MolecularWeight: 435.49554

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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)O1)C4=CC=CS4

Isomeric SMILES

CC1(C2=C(C=CC(=C2)C3=CC=C(N3C(=O)OC(C)(C)C)C#N)NC(=O)O1)C4=CC=CS4

InChI

InChI=1S/C23H21N3O4S/c1-22(2,3)30-21(28)26-15(13-24)8-10-18(26)14-7-9-17-16(12-14)23(4,29-20(27)25-17)19-6-5-11-31-19/h5-12H,1-4H3,(H,25,27)