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

Systemtic Name: ethyl 2-[2-(4-bromophenyl)carbonyl-5-[(4-cyanophenyl)methylsulfanyl]-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate bromide Openeye Name: ethyl 2-[2-(4-bromobenzoyl)-5-[(4-cyanophenyl)methylsulfanyl]-4-pyridin-1-ium-1-yl-3-thienyl]acetate bromide CAS Name: 2-[2-[(4-bromophenyl)-oxomethyl]-5-[(4-cyanophenyl)methylthio]-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester bromide IUPAC Name: ethyl 2-[2-(4-bromobenzoyl)-5-[(4-cyanophenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide Traditional Name: 2-[2-(4-bromobenzoyl)-5-[(4-cyanobenzyl)thio]-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester bromide Formula: C28H22Br2N2O3S2 MolecularWeight: 658.42388

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H22BrN2O3S2.BrH/c1-2-34-24(32)16-23-25(31-14-4-3-5-15-31)28(35-18-20-8-6-19(17-30)7-9-20)36-27(23)26(33)21-10-12-22(29)13-11-21;/h3-15H,2,16,18H2,1H3;1H/q+1;/p-1