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

Systemtic Name: ethyl 2-[2-(4-bromophenyl)carbonyl-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanyl-thiophen-3-yl]ethanoate Openeye Name: ethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanyl-3-thienyl]acetate CAS Name: 2-[2-[(4-bromophenyl)-oxomethyl]-4-(3,5-dimethyl-1-pyridin-1-iumyl)-5-mercapto-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate Traditional Name: 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-mercapto-3-thienyl]acetic acid ethyl ester Formula: C22H21BrNO3S2+ MolecularWeight: 491.44104

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H20BrNO3S2/c1-4-27-18(25)10-17-19(24-11-13(2)9-14(3)12-24)22(28)29-21(17)20(26)15-5-7-16(23)8-6-15/h5-9,11-12H,4,10H2,1-3H3/p+1