isoquinolin-2-ium-7-amine; (6S)-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: isoquinolin-2-ium-7-amine; (6S)-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: isoquinolin-2-ium-7-amine; (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 7-isoquinolin-2-iumamine; (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: isoquinolin-2-ium-7-amine; (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: isoquinolin-2-ium-7-ylamine; (6S)-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C16H15N3O3S MolecularWeight: 329.3736

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Descriptors Computed from Structure

Canonical SMILES:

C1C=C(N2C(S1)CC2=O)C(=O)[O-].C1=CC(=CC2=C1C=C[NH+]=C2)N

Isomeric SMILES

C1C=C(N2[C@@H](S1)CC2=O)C(=O)[O-].C1=CC(=CC2=C1C=C[NH+]=C2)N

InChI

InChI=1S/C9H8N2.C7H7NO3S/c10-9-2-1-7-3-4-11-6-8(7)5-9;9-5-3-6-8(5)4(7(10)11)1-2-12-6/h1-6H,10H2;1,6H,2-3H2,(H,10,11)/t;6-/m.0/s1