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

Systemtic Name: ethyl 2-[5-but-2-ynylsulfanyl-2-(4-chlorophenyl)carbonyl-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]ethanoate Openeye Name: ethyl 2-[5-but-2-ynylsulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-3-thienyl]acetate CAS Name: 2-[5-(but-2-ynylthio)-2-[(4-chlorophenyl)-oxomethyl]-4-(4-methyl-1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[5-but-2-ynylsulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate Traditional Name: 2-[5-(but-2-ynylthio)-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-3-thienyl]acetic acid ethyl ester Formula: C25H23ClNO3S2+ MolecularWeight: 485.03802

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H23ClNO3S2/c1-4-6-15-31-25-22(27-13-11-17(3)12-14-27)20(16-21(28)30-5-2)24(32-25)23(29)18-7-9-19(26)10-8-18/h7-14H,5,15-16H2,1-3H3/q+1