ethyl 4-[(2-benzamido-5-ethyl-thiophen-3-yl)methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(2-benzamido-5-ethyl-thiophen-3-yl)methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(2-benzamido-5-ethyl-3-thienyl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(2-benzamido-5-ethyl-3-thiophenyl)methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(2-benzamido-5-ethylthiophen-3-yl)methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(2-benzamido-5-ethyl-3-thienyl)methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C21H28N3O3S+ MolecularWeight: 402.53032

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=C(S1)NC(=O)C2=CC=CC=C2)C[NH+]3CCN(CC3)C(=O)OCC

Isomeric SMILES

CCC1=CC(=C(S1)NC(=O)C2=CC=CC=C2)C[NH+]3CCN(CC3)C(=O)OCC

InChI

InChI=1S/C21H27N3O3S/c1-3-18-14-17(15-23-10-12-24(13-11-23)21(26)27-4-2)20(28-18)22-19(25)16-8-6-5-7-9-16/h5-9,14H,3-4,10-13,15H2,1-2H3,(H,22,25)/p+1