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

Systemtic Name: ethyl 2-[2-(4-bromophenyl)carbonyl-5-[(2-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate Openeye Name: ethyl 2-[2-(4-bromobenzoyl)-5-(o-tolylmethylsulfanyl)-4-pyridin-1-ium-1-yl-3-thienyl]acetate CAS Name: 2-[2-[(4-bromophenyl)-oxomethyl]-5-[(2-methylphenyl)methylthio]-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[2-(4-bromobenzoyl)-5-[(2-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate Traditional Name: 2-[2-(4-bromobenzoyl)-5-[(2-methylbenzyl)thio]-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester Formula: C28H25BrNO3S2+ MolecularWeight: 567.537

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCC3=CC=CC=C3C)C(=O)C4=CC=C(C=C4)Br

Isomeric SMILES

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCC3=CC=CC=C3C)C(=O)C4=CC=C(C=C4)Br

InChI

InChI=1S/C28H25BrNO3S2/c1-3-33-24(31)17-23-25(30-15-7-4-8-16-30)28(34-18-21-10-6-5-9-19(21)2)35-27(23)26(32)20-11-13-22(29)14-12-20/h4-16H,3,17-18H2,1-2H3/q+1