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

Systemtic Name: ethyl 2-[2-(4-bromophenyl)carbonyl-4-pyridin-1-ium-1-yl-5-sulfanyl-thiophen-3-yl]ethanoate Openeye Name: ethyl 2-[2-(4-bromobenzoyl)-4-pyridin-1-ium-1-yl-5-sulfanyl-3-thienyl]acetate CAS Name: 2-[2-[(4-bromophenyl)-oxomethyl]-5-mercapto-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[2-(4-bromobenzoyl)-4-pyridin-1-ium-1-yl-5-sulfanylthiophen-3-yl]acetate Traditional Name: 2-[2-(4-bromobenzoyl)-5-mercapto-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester Formula: C20H17BrNO3S2+ MolecularWeight: 463.38788

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H16BrNO3S2/c1-2-25-16(23)12-15-17(22-10-4-3-5-11-22)20(26)27-19(15)18(24)13-6-8-14(21)9-7-13/h3-11H,2,12H2,1H3/p+1