ethyl 4-[2-[[5-(4-chlorophenyl)-2-ethoxycarbonyl-thiophen-3-yl]amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[2-[[5-(4-chlorophenyl)-2-ethoxycarbonyl-thiophen-3-yl]amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[2-[[5-(4-chlorophenyl)-2-ethoxycarbonyl-3-thienyl]amino]-2-oxo-ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[2-[[5-(4-chlorophenyl)-2-ethoxycarbonyl-3-thiophenyl]amino]-2-oxoethyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[2-[[5-(4-chlorophenyl)-2-ethoxycarbonylthiophen-3-yl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[2-[[2-carbethoxy-5-(4-chlorophenyl)-3-thienyl]amino]-2-keto-ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C22H27ClN3O5S+ MolecularWeight: 480.98488

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)Cl)NC(=O)C[NH+]3CCN(CC3)C(=O)OCC

Isomeric SMILES

CCOC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)Cl)NC(=O)C[NH+]3CCN(CC3)C(=O)OCC

InChI

InChI=1S/C22H26ClN3O5S/c1-3-30-21(28)20-17(13-18(32-20)15-5-7-16(23)8-6-15)24-19(27)14-25-9-11-26(12-10-25)22(29)31-4-2/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,24,27)/p+1