ethyl 2-[2-(4-chlorophenyl)carbonyl-5-phenethylsulfanyl-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate bromide

Systemtic Name: ethyl 2-[2-(4-chlorophenyl)carbonyl-5-phenethylsulfanyl-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate bromide Openeye Name: ethyl 2-[2-(4-chlorobenzoyl)-5-phenethylsulfanyl-4-pyridin-1-ium-1-yl-3-thienyl]acetate bromide CAS Name: 2-[2-[(4-chlorophenyl)-oxomethyl]-5-(phenethylthio)-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester bromide IUPAC Name: ethyl 2-[2-(4-chlorobenzoyl)-5-phenethylsulfanyl-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide Traditional Name: 2-[2-(4-chlorobenzoyl)-5-(phenethylthio)-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester bromide Formula: C28H25BrClNO3S2 MolecularWeight: 602.99

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCCC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)Cl.[Br-]

Isomeric SMILES

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCCC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)Cl.[Br-]

InChI

InChI=1S/C28H25ClNO3S2.BrH/c1-2-33-24(31)19-23-25(30-16-7-4-8-17-30)28(34-18-15-20-9-5-3-6-10-20)35-27(23)26(32)21-11-13-22(29)14-12-21;/h3-14,16-17H,2,15,18-19H2,1H3;1H/q+1;/p-1