ethyl 2-azanyl-4-methylsulfanyl-1H-1,5-benzodiazepin-5-ium-3-carboxylate

Systemtic Name: ethyl 2-azanyl-4-methylsulfanyl-1H-1,5-benzodiazepin-5-ium-3-carboxylate Openeye Name: ethyl 2-amino-4-methylsulfanyl-1H-1,5-benzodiazepin-5-ium-3-carboxylate CAS Name: 2-amino-4-(methylthio)-1H-1,5-benzodiazepin-5-ium-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-amino-4-methylsulfanyl-1H-1,5-benzodiazepin-5-ium-3-carboxylate Traditional Name: 2-amino-4-(methylthio)-1H-1,5-benzodiazepin-5-ium-3-carboxylic acid ethyl ester Formula: C13H16N3O2S+ MolecularWeight: 278.35004

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC2=CC=CC=C2[NH+]=C1SC)N

Isomeric SMILES

CCOC(=O)C1=C(NC2=CC=CC=C2[NH+]=C1SC)N

InChI

InChI=1S/C13H15N3O2S/c1-3-18-13(17)10-11(14)15-8-6-4-5-7-9(8)16-12(10)19-2/h4-7,15H,3,14H2,1-2H3/p+1