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

Systemtic Name: ethyl 2-[2-(4-bromophenyl)carbonyl-4-(4-methylpyridin-1-ium-1-yl)-5-(phenylmethylsulfanyl)thiophen-3-yl]ethanoate Openeye Name: ethyl 2-[5-benzylsulfanyl-2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-3-thienyl]acetate CAS Name: 2-[2-[(4-bromophenyl)-oxomethyl]-4-(4-methyl-1-pyridin-1-iumyl)-5-(phenylmethylthio)-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[5-benzylsulfanyl-2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate Traditional Name: 2-[5-(benzylthio)-2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-3-thienyl]acetic acid ethyl ester Formula: C28H25BrNO3S2+ MolecularWeight: 567.537

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H25BrNO3S2/c1-3-33-24(31)17-23-25(30-15-13-19(2)14-16-30)28(34-18-20-7-5-4-6-8-20)35-27(23)26(32)21-9-11-22(29)12-10-21/h4-16H,3,17-18H2,1-2H3/q+1