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

Systemtic Name: ethyl 2-[2-(4-bromophenyl)carbonyl-4-(4-methylpyridin-1-ium-1-yl)-5-sulfanyl-thiophen-3-yl]ethanoate Openeye Name: ethyl 2-[2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-sulfanyl-3-thienyl]acetate CAS Name: 2-[2-[(4-bromophenyl)-oxomethyl]-5-mercapto-4-(4-methyl-1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate Traditional Name: 2-[2-(4-bromobenzoyl)-5-mercapto-4-(4-methylpyridin-1-ium-1-yl)-3-thienyl]acetic acid ethyl ester Formula: C21H19BrNO3S2+ MolecularWeight: 477.41446

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H18BrNO3S2/c1-3-26-17(24)12-16-18(23-10-8-13(2)9-11-23)21(27)28-20(16)19(25)14-4-6-15(22)7-5-14/h4-11H,3,12H2,1-2H3/p+1