ethyl 2-azanyl-4-[(E)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxidanylidene-prop-1-enyl]sulfanyl-1H-1,5-benzodiazepine-3-carboxylate

Systemtic Name: ethyl 2-azanyl-4-[(E)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxidanylidene-prop-1-enyl]sulfanyl-1H-1,5-benzodiazepine-3-carboxylate Openeye Name: ethyl 2-amino-4-[(E)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxo-prop-1-enyl]sulfanyl-1H-1,5-benzodiazepine-3-carboxylate CAS Name: 2-amino-4-[[(E)-2-cyano-3-ethoxy-1-(methylthio)-3-oxoprop-1-enyl]thio]-1H-1,5-benzodiazepine-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-amino-4-[(E)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]sulfanyl-1H-1,5-benzodiazepine-3-carboxylate Traditional Name: 2-amino-4-[[(E)-2-cyano-3-ethoxy-3-keto-1-(methylthio)prop-1-enyl]thio]-1H-1,5-benzodiazepine-3-carboxylic acid ethyl ester Formula: C19H20N4O4S2 MolecularWeight: 432.5165

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC2=CC=CC=C2N=C1SC(=C(C#N)C(=O)OCC)SC)N

Isomeric SMILES

CCOC(=O)C1=C(NC2=CC=CC=C2N=C1S/C(=C(\C#N)/C(=O)OCC)/SC)N

InChI

InChI=1S/C19H20N4O4S2/c1-4-26-17(24)11(10-20)19(28-3)29-16-14(18(25)27-5-2)15(21)22-12-8-6-7-9-13(12)23-16/h6-9,22H,4-5,21H2,1-3H3/b19-11+