1-(4-fluorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-[(phenylmethyl)amino]-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 1-(4-fluorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-[(phenylmethyl)amino]-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(benzylamino)-1-(4-fluorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanyl-prop-2-en-1-one CAS Name: 1-(4-fluorophenyl)-3-mercapto-2-(3-methyl-1-pyridin-1-iumyl)-3-[(phenylmethyl)amino]-2-propen-1-one IUPAC Name: 3-(benzylamino)-1-(4-fluorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylprop-2-en-1-one Traditional Name: 3-(benzylamino)-1-(4-fluorophenyl)-3-mercapto-2-(3-methylpyridin-1-ium-1-yl)prop-2-en-1-one Formula: C22H20FN2OS+ MolecularWeight: 379.470403

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C[N+](=CC=C1)C(=C(NCC2=CC=CC=C2)S)C(=O)C3=CC=C(C=C3)F

Isomeric SMILES

CC1=C[N+](=CC=C1)C(=C(NCC2=CC=CC=C2)S)C(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C22H19FN2OS/c1-16-6-5-13-25(15-16)20(21(26)18-9-11-19(23)12-10-18)22(27)24-14-17-7-3-2-4-8-17/h2-13,15H,14H2,1H3,(H-,24,26,27)/p+1