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

Systemtic Name: 3-[(2-ethylphenyl)amino]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanyl-1-thiophen-2-yl-prop-2-en-1-one Openeye Name: 3-(2-ethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanyl-1-(2-thienyl)prop-2-en-1-one CAS Name: 3-(2-ethylanilino)-2-[3-(hydroxymethyl)-1-pyridin-1-iumyl]-3-mercapto-1-thiophen-2-yl-2-propen-1-one IUPAC Name: 3-(2-ethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanyl-1-thiophen-2-ylprop-2-en-1-one Traditional Name: 3-(2-ethylanilino)-3-mercapto-2-(3-methylolpyridin-1-ium-1-yl)-1-(2-thienyl)prop-2-en-1-one Formula: C21H21N2O2S2+ MolecularWeight: 397.53364

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC=C1NC(=C(C(=O)C2=CC=CS2)[N+]3=CC=CC(=C3)CO)S

Isomeric SMILES

CCC1=CC=CC=C1NC(=C(C(=O)C2=CC=CS2)[N+]3=CC=CC(=C3)CO)S

InChI

InChI=1S/C21H20N2O2S2/c1-2-16-8-3-4-9-17(16)22-21(26)19(20(25)18-10-6-12-27-18)23-11-5-7-15(13-23)14-24/h3-13,24H,2,14H2,1H3,(H-,22,25,26)/p+1