ethyl 4-cyclopropyl-2-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]thiophene-3-carboxylate

Systemtic Name: ethyl 4-cyclopropyl-2-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 4-cyclopropyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate CAS Name: 4-cyclopropyl-2-[[1-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]ethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 4-cyclopropyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate Traditional Name: 4-cyclopropyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylic acid ethyl ester Formula: C21H28N4O3S+2 MolecularWeight: 416.53702

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C1C2CC2)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CCOC(=O)C1=C(SC=C1C2CC2)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C21H26N4O3S/c1-2-28-21(27)19-16(15-6-7-15)14-29-20(19)23-18(26)13-24-9-11-25(12-10-24)17-5-3-4-8-22-17/h3-5,8,14-15H,2,6-7,9-13H2,1H3,(H,23,26)/p+2