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

Systemtic Name: ethyl 2-[2-(4-bromophenyl)carbonyl-5-(phenylmethylsulfanyl)-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate Openeye Name: ethyl 2-[5-benzylsulfanyl-2-(4-bromobenzoyl)-4-pyridin-1-ium-1-yl-3-thienyl]acetate CAS Name: 2-[2-[(4-bromophenyl)-oxomethyl]-5-(phenylmethylthio)-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[5-benzylsulfanyl-2-(4-bromobenzoyl)-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate Traditional Name: 2-[5-(benzylthio)-2-(4-bromobenzoyl)-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester Formula: C27H23BrNO3S2+ MolecularWeight: 553.51042

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H23BrNO3S2/c1-2-32-23(30)17-22-24(29-15-7-4-8-16-29)27(33-18-19-9-5-3-6-10-19)34-26(22)25(31)20-11-13-21(28)14-12-20/h3-16H,2,17-18H2,1H3/q+1