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

Systemtic Name: ethyl 2-[2-(4-bromophenyl)carbonyl-5-prop-2-enylsulfanyl-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate Openeye Name: ethyl 2-[5-allylsulfanyl-2-(4-bromobenzoyl)-4-pyridin-1-ium-1-yl-3-thienyl]acetate CAS Name: 2-[2-[(4-bromophenyl)-oxomethyl]-5-(prop-2-enylthio)-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[2-(4-bromobenzoyl)-5-prop-2-enylsulfanyl-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate Traditional Name: 2-[5-(allylthio)-2-(4-bromobenzoyl)-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester Formula: C23H21BrNO3S2+ MolecularWeight: 503.45174

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H21BrNO3S2/c1-3-14-29-23-20(25-12-6-5-7-13-25)18(15-19(26)28-4-2)22(30-23)21(27)16-8-10-17(24)11-9-16/h3,5-13H,1,4,14-15H2,2H3/q+1