ethyl 2-[4-(4-methylpyridin-1-ium-1-yl)-5-phenethylsulfanyl-2-(phenylcarbonyl)thiophen-3-yl]ethanoate bromide

Systemtic Name: ethyl 2-[4-(4-methylpyridin-1-ium-1-yl)-5-phenethylsulfanyl-2-(phenylcarbonyl)thiophen-3-yl]ethanoate bromide Openeye Name: ethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-phenethylsulfanyl-3-thienyl]acetate bromide CAS Name: 2-[2-benzoyl-4-(4-methyl-1-pyridin-1-iumyl)-5-(phenethylthio)-3-thiophenyl]acetic acid ethyl ester bromide IUPAC Name: ethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-phenethylsulfanylthiophen-3-yl]acetate bromide Traditional Name: 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-(phenethylthio)-3-thienyl]acetic acid ethyl ester bromide Formula: C29H28BrNO3S2 MolecularWeight: 582.57152

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=C(C=C2)C)SCCC3=CC=CC=C3)C(=O)C4=CC=CC=C4.[Br-]

Isomeric SMILES

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=C(C=C2)C)SCCC3=CC=CC=C3)C(=O)C4=CC=CC=C4.[Br-]

InChI

InChI=1S/C29H28NO3S2.BrH/c1-3-33-25(31)20-24-26(30-17-14-21(2)15-18-30)29(34-19-16-22-10-6-4-7-11-22)35-28(24)27(32)23-12-8-5-9-13-23;/h4-15,17-18H,3,16,19-20H2,1-2H3;1H/q+1;/p-1