ethyl 4-phenyl-2-(2-piperidin-1-ium-1-ylethanoylcarbamothioylamino)thiophene-3-carboxylate

Systemtic Name: ethyl 4-phenyl-2-(2-piperidin-1-ium-1-ylethanoylcarbamothioylamino)thiophene-3-carboxylate Openeye Name: ethyl 4-phenyl-2-[(2-piperidin-1-ium-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[[1-oxo-2-(1-piperidin-1-iumyl)ethyl]amino]-sulfanylidenemethyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 4-phenyl-2-[(2-piperidin-1-ium-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate Traditional Name: 4-phenyl-2-[(2-piperidin-1-ium-1-ylacetyl)thiocarbamoylamino]thiophene-3-carboxylic acid ethyl ester Formula: C21H26N3O3S2+ MolecularWeight: 432.57944

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=S)NC(=O)C[NH+]3CCCCC3

Isomeric SMILES

CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=S)NC(=O)C[NH+]3CCCCC3

InChI

InChI=1S/C21H25N3O3S2/c1-2-27-20(26)18-16(15-9-5-3-6-10-15)14-29-19(18)23-21(28)22-17(25)13-24-11-7-4-8-12-24/h3,5-6,9-10,14H,2,4,7-8,11-13H2,1H3,(H2,22,23,25,28)/p+1