2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(3-fluoranyl-4-methyl-phenyl)amino]-3-sulfanyl-1-thiophen-2-yl-prop-2-en-1-one

Systemtic Name: 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(3-fluoranyl-4-methyl-phenyl)amino]-3-sulfanyl-1-thiophen-2-yl-prop-2-en-1-one Openeye Name: 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(3-fluoro-4-methyl-anilino)-3-sulfanyl-1-(2-thienyl)prop-2-en-1-one CAS Name: 2-[4-(dimethylamino)-1-pyridin-1-iumyl]-3-(3-fluoro-4-methylanilino)-3-mercapto-1-thiophen-2-yl-2-propen-1-one IUPAC Name: 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(3-fluoro-4-methylanilino)-3-sulfanyl-1-thiophen-2-ylprop-2-en-1-one Traditional Name: 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(3-fluoro-4-methyl-anilino)-3-mercapto-1-(2-thienyl)prop-2-en-1-one Formula: C21H21FN3OS2+ MolecularWeight: 414.539343

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20FN3OS2/c1-14-6-7-15(13-17(14)22)23-21(27)19(20(26)18-5-4-12-28-18)25-10-8-16(9-11-25)24(2)3/h4-13H,1-3H3,(H-,23,26,27)/p+1