(4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

Systemtic Name: (4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate Openeye Name: (3-cyano-4-imino-2-oxo-pentyl) 3-(cyclohexylsulfanylmethyl)benzofuran-2-carboxylate CAS Name: 3-[(cyclohexylthio)methyl]-2-benzofurancarboxylic acid (3-cyano-4-imino-2-oxopentyl) ester IUPAC Name: (3-cyano-4-imino-2-oxopentyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate Traditional Name: 3-[(cyclohexylthio)methyl]coumarilic acid (3-cyano-4-imino-2-keto-pentyl) ester Formula: C22H24N2O4S MolecularWeight: 412.50196

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Descriptors Computed from Structure

Canonical SMILES:

CC(=N)C(C#N)C(=O)COC(=O)C1=C(C2=CC=CC=C2O1)CSC3CCCCC3

Isomeric SMILES

CC(=N)C(C#N)C(=O)COC(=O)C1=C(C2=CC=CC=C2O1)CSC3CCCCC3

InChI

InChI=1S/C22H24N2O4S/c1-14(24)17(11-23)19(25)12-27-22(26)21-18(13-29-15-7-3-2-4-8-15)16-9-5-6-10-20(16)28-21/h5-6,9-10,15,17,24H,2-4,7-8,12-13H2,1H3