ethyl 2-[2-(4-chlorophenyl)carbonyl-5-[(4-cyanophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]ethanoate bromide

Systemtic Name: ethyl 2-[2-(4-chlorophenyl)carbonyl-5-[(4-cyanophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]ethanoate bromide Openeye Name: ethyl 2-[2-(4-chlorobenzoyl)-5-[(4-cyanophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)-3-thienyl]acetate bromide CAS Name: 2-[2-[(4-chlorophenyl)-oxomethyl]-5-[(4-cyanophenyl)methylthio]-4-(4-methyl-1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester bromide IUPAC Name: ethyl 2-[2-(4-chlorobenzoyl)-5-[(4-cyanophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate bromide Traditional Name: 2-[2-(4-chlorobenzoyl)-5-[(4-cyanobenzyl)thio]-4-(4-methylpyridin-1-ium-1-yl)-3-thienyl]acetic acid ethyl ester bromide Formula: C29H24BrClN2O3S2 MolecularWeight: 627.99946

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=C(C=C2)C)SCC3=CC=C(C=C3)C#N)C(=O)C4=CC=C(C=C4)Cl.[Br-]

Isomeric SMILES

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=C(C=C2)C)SCC3=CC=C(C=C3)C#N)C(=O)C4=CC=C(C=C4)Cl.[Br-]

InChI

InChI=1S/C29H24ClN2O3S2.BrH/c1-3-35-25(33)16-24-26(32-14-12-19(2)13-15-32)29(36-18-21-6-4-20(17-31)5-7-21)37-28(24)27(34)22-8-10-23(30)11-9-22;/h4-15H,3,16,18H2,1-2H3;1H/q+1;/p-1