ethyl 5-phenyl-2-[[1-(phenylmethyl)piperidin-1-ium-4-yl]carbamothioylamino]thiophene-3-carboxylate

Systemtic Name: ethyl 5-phenyl-2-[[1-(phenylmethyl)piperidin-1-ium-4-yl]carbamothioylamino]thiophene-3-carboxylate Openeye Name: ethyl 2-[(1-benzylpiperidin-1-ium-4-yl)carbamothioylamino]-5-phenyl-thiophene-3-carboxylate CAS Name: 5-phenyl-2-[[[[1-(phenylmethyl)-4-piperidin-1-iumyl]amino]-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[(1-benzylpiperidin-1-ium-4-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate Traditional Name: 2-[(1-benzylpiperidin-1-ium-4-yl)thiocarbamoylamino]-5-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C26H30N3O2S2+ MolecularWeight: 480.6653

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)NC3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)NC3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C26H29N3O2S2/c1-2-31-25(30)22-17-23(20-11-7-4-8-12-20)33-24(22)28-26(32)27-21-13-15-29(16-14-21)18-19-9-5-3-6-10-19/h3-12,17,21H,2,13-16,18H2,1H3,(H2,27,28,32)/p+1