2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-[(4-propan-2-ylphenyl)amino]-3-sulfanyl-1-thiophen-2-yl-prop-2-en-1-one

Systemtic Name: 2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-[(4-propan-2-ylphenyl)amino]-3-sulfanyl-1-thiophen-2-yl-prop-2-en-1-one Openeye Name: 2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-isopropylanilino)-3-sulfanyl-1-(2-thienyl)prop-2-en-1-one CAS Name: 2-[3-(hydroxymethyl)-1-pyridin-1-iumyl]-3-mercapto-3-(4-propan-2-ylanilino)-1-thiophen-2-yl-2-propen-1-one IUPAC Name: 2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-propan-2-ylanilino)-3-sulfanyl-1-thiophen-2-ylprop-2-en-1-one Traditional Name: 3-cumidino-3-mercapto-2-(3-methylolpyridin-1-ium-1-yl)-1-(2-thienyl)prop-2-en-1-one Formula: C22H23N2O2S2+ MolecularWeight: 411.56022

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H22N2O2S2/c1-15(2)17-7-9-18(10-8-17)23-22(27)20(21(26)19-6-4-12-28-19)24-11-3-5-16(13-24)14-25/h3-13,15,25H,14H2,1-2H3,(H-,23,26,27)/p+1