S-[3-[(3R)-3-[[2-(5-bromanylthiophen-2-yl)-2-(4-fluoranyl-3-methyl-phenyl)-2-oxidanyl-ethanoyl]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]propyl] ethanethioate

Systemtic Name: S-[3-[(3R)-3-[[2-(5-bromanylthiophen-2-yl)-2-(4-fluoranyl-3-methyl-phenyl)-2-oxidanyl-ethanoyl]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]propyl] ethanethioate Openeye Name: S-[3-[(3R)-3-[[2-(5-bromo-2-thienyl)-2-(4-fluoro-3-methyl-phenyl)-2-hydroxy-acetyl]amino]quinuclidin-1-ium-1-yl]propyl] ethanethioate CAS Name: ethanethioic acid S-[3-[(3R)-3-[[2-(5-bromo-2-thiophenyl)-2-(4-fluoro-3-methylphenyl)-2-hydroxy-1-oxoethyl]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]propyl] ester IUPAC Name: S-[3-[(3R)-3-[[2-(5-bromothiophen-2-yl)-2-(4-fluoro-3-methylphenyl)-2-hydroxyacetyl]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]propyl] ethanethioate Traditional Name: ethanethioic acid S-[3-[(3R)-3-[[2-(5-bromo-2-thienyl)-2-(4-fluoro-3-methyl-phenyl)-2-hydroxy-acetyl]amino]quinuclidin-1-ium-1-yl]propyl] ester Formula: C25H31BrFN2O3S2+ MolecularWeight: 570.557643

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(C2=CC=C(S2)Br)(C(=O)NC3C[N+]4(CCC3CC4)CCCSC(=O)C)O)F

Isomeric SMILES

CC1=C(C=CC(=C1)C(C2=CC=C(S2)Br)(C(=O)N[C@H]3C[N+]4(CCC3CC4)CCCSC(=O)C)O)F

InChI

InChI=1S/C25H30BrFN2O3S2/c1-16-14-19(4-5-20(16)27)25(32,22-6-7-23(26)34-22)24(31)28-21-15-29(10-3-13-33-17(2)30)11-8-18(21)9-12-29/h4-7,14,18,21,32H,3,8-13,15H2,1-2H3/p+1/t18?,21-,25?,29?/m0/s1