2-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-bis(oxidanylidene)isoindole-5-carboxylic acid

Systemtic Name: 2-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-bis(oxidanylidene)isoindole-5-carboxylic acid Openeye Name: 2-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-1,3-dioxo-isoindoline-5-carboxylic acid CAS Name: 2-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxo-5-isoindolecarboxylic acid IUPAC Name: 2-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylic acid Traditional Name: 2-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-1,3-diketo-isoindoline-5-carboxylic acid Formula: C22H20N2O4S MolecularWeight: 408.4702

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1CCC2=C(C1)SC(=C2C#N)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O

Isomeric SMILES

CC(C)(C)C1CCC2=C(C1)SC(=C2C#N)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O

InChI

InChI=1S/C22H20N2O4S/c1-22(2,3)12-5-7-13-16(10-23)20(29-17(13)9-12)24-18(25)14-6-4-11(21(27)28)8-15(14)19(24)26/h4,6,8,12H,5,7,9H2,1-3H3,(H,27,28)