2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-[(3-methylphenyl)amino]-3-sulfanyl-1-thiophen-2-yl-prop-2-en-1-one

Systemtic Name: 2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-[(3-methylphenyl)amino]-3-sulfanyl-1-thiophen-2-yl-prop-2-en-1-one Openeye Name: 2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-methylanilino)-3-sulfanyl-1-(2-thienyl)prop-2-en-1-one CAS Name: 2-[3-(hydroxymethyl)-1-pyridin-1-iumyl]-3-mercapto-3-(3-methylanilino)-1-thiophen-2-yl-2-propen-1-one IUPAC Name: 2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-methylanilino)-3-sulfanyl-1-thiophen-2-ylprop-2-en-1-one Traditional Name: 3-mercapto-2-(3-methylolpyridin-1-ium-1-yl)-3-(m-toluidino)-1-(2-thienyl)prop-2-en-1-one Formula: C20H19N2O2S2+ MolecularWeight: 383.50706

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=C(C(=O)C2=CC=CS2)[N+]3=CC=CC(=C3)CO)S

Isomeric SMILES

CC1=CC(=CC=C1)NC(=C(C(=O)C2=CC=CS2)[N+]3=CC=CC(=C3)CO)S

InChI

InChI=1S/C20H18N2O2S2/c1-14-5-2-7-16(11-14)21-20(25)18(19(24)17-8-4-10-26-17)22-9-3-6-15(12-22)13-23/h2-12,23H,13H2,1H3,(H-,21,24,25)/p+1