ethyl 2-(1,7-dimethyl-10-oxidanylidene-2-sulfanyl-4H-[1]benzoxepino[4,3-b]pyrrol-1-ium-1-yl)ethanoate

Systemtic Name: ethyl 2-(1,7-dimethyl-10-oxidanylidene-2-sulfanyl-4H-[1]benzoxepino[4,3-b]pyrrol-1-ium-1-yl)ethanoate Openeye Name: ethyl 2-(1,7-dimethyl-10-oxo-2-sulfanyl-4H-[1]benzoxepino[4,3-b]pyrrol-1-ium-1-yl)acetate CAS Name: 2-(2-mercapto-1,7-dimethyl-10-oxo-4H-[1]benzoxepino[4,3-b]pyrrol-1-ium-1-yl)acetic acid ethyl ester IUPAC Name: ethyl 2-(1,7-dimethyl-10-oxo-2-sulfanyl-4H-[1]benzoxepino[4,3-b]pyrrol-1-ium-1-yl)acetate Traditional Name: 2-(10-keto-2-mercapto-1,7-dimethyl-4H-[1]benzoxepino[4,3-b]pyrrol-1-ium-1-yl)acetic acid ethyl ester Formula: C18H20NO4S+ MolecularWeight: 346.4207

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C[N+]1(C(=CC2=C1C(=O)C3=C(C=C(C=C3)C)OC2)S)C

Isomeric SMILES

CCOC(=O)C[N+]1(C(=CC2=C1C(=O)C3=C(C=C(C=C3)C)OC2)S)C

InChI

InChI=1S/C18H19NO4S/c1-4-22-16(20)9-19(3)15(24)8-12-10-23-14-7-11(2)5-6-13(14)18(21)17(12)19/h5-8H,4,9-10H2,1-3H3/p+1