3-(furan-2-ylmethylamino)-1-(4-methyl-3-nitro-phenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 3-(furan-2-ylmethylamino)-1-(4-methyl-3-nitro-phenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(2-furylmethylamino)-1-(4-methyl-3-nitro-phenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: 3-(2-furanylmethylamino)-3-mercapto-1-(4-methyl-3-nitrophenyl)-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 3-(furan-2-ylmethylamino)-1-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 3-(2-furfurylamino)-3-mercapto-1-(4-methyl-3-nitro-phenyl)-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C20H18N3O4S+ MolecularWeight: 396.43962

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(=C(NCC2=CC=CO2)S)[N+]3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)C(=C(NCC2=CC=CO2)S)[N+]3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H17N3O4S/c1-14-7-8-15(12-17(14)23(25)26)19(24)18(22-9-3-2-4-10-22)20(28)21-13-16-6-5-11-27-16/h2-12H,13H2,1H3,(H-,21,24,28)/p+1