ethyl 2-[2-(4-chlorophenyl)carbonyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-ynylsulfanyl-thiophen-3-yl]ethanoate iodide

Systemtic Name: ethyl 2-[2-(4-chlorophenyl)carbonyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-ynylsulfanyl-thiophen-3-yl]ethanoate iodide Openeye Name: ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-ynylsulfanyl-3-thienyl]acetate iodide CAS Name: 2-[2-[(4-chlorophenyl)-oxomethyl]-4-(4-methyl-1-pyridin-1-iumyl)-5-(prop-2-ynylthio)-3-thiophenyl]acetic acid ethyl ester iodide IUPAC Name: ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-ynylsulfanylthiophen-3-yl]acetate iodide Traditional Name: 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(propargylthio)-3-thienyl]acetic acid ethyl ester iodide Formula: C24H21ClINO3S2 MolecularWeight: 597.91591

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=C(C=C2)C)SCC#C)C(=O)C3=CC=C(C=C3)Cl.[I-]

Isomeric SMILES

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=C(C=C2)C)SCC#C)C(=O)C3=CC=C(C=C3)Cl.[I-]

InChI

InChI=1S/C24H21ClNO3S2.HI/c1-4-14-30-24-21(26-12-10-16(3)11-13-26)19(15-20(27)29-5-2)23(31-24)22(28)17-6-8-18(25)9-7-17;/h1,6-13H,5,14-15H2,2-3H3;1H/q+1;/p-1