2-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-3-cyano-7-oxidanylidene-4H-thieno[3,2-b]pyridin-5-olate

Systemtic Name: 2-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-3-cyano-7-oxidanylidene-4H-thieno[3,2-b]pyridin-5-olate Openeye Name: 2-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-3-cyano-7-oxo-4H-thieno[3,2-b]pyridin-5-olate CAS Name: 2-[2-(1-azepan-1-iumyl)ethylthio]-3-cyano-7-oxo-4H-thieno[3,2-b]pyridin-5-olate IUPAC Name: 2-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-3-cyano-7-oxo-4H-thieno[3,2-b]pyridin-5-olate Traditional Name: 2-[2-(azepan-1-ium-1-yl)ethylthio]-3-cyano-7-keto-4H-thieno[3,2-b]pyridin-5-olate Formula: C16H19N3O2S2 MolecularWeight: 349.47096

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CCSC2=C(C3=C(S2)C(=O)C=C(N3)[O-])C#N

Isomeric SMILES

C1CCC[NH+](CC1)CCSC2=C(C3=C(S2)C(=O)C=C(N3)[O-])C#N

InChI

InChI=1S/C16H19N3O2S2/c17-10-11-14-15(12(20)9-13(21)18-14)23-16(11)22-8-7-19-5-3-1-2-4-6-19/h9H,1-8H2,(H2,18,20,21)