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

Systemtic Name: ethyl 5-(phenylmethyl)-2-[[1-(phenylmethyl)piperidin-1-ium-4-yl]carbamothioylamino]thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[(1-benzylpiperidin-1-ium-4-yl)carbamothioylamino]thiophene-3-carboxylate CAS Name: 5-(phenylmethyl)-2-[[[[1-(phenylmethyl)-4-piperidin-1-iumyl]amino]-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[(1-benzylpiperidin-1-ium-4-yl)carbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[(1-benzylpiperidin-1-ium-4-yl)thiocarbamoylamino]thiophene-3-carboxylic acid ethyl ester Formula: C27H32N3O2S2+ MolecularWeight: 494.69188

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C27H31N3O2S2/c1-2-32-26(31)24-18-23(17-20-9-5-3-6-10-20)34-25(24)29-27(33)28-22-13-15-30(16-14-22)19-21-11-7-4-8-12-21/h3-12,18,22H,2,13-17,19H2,1H3,(H2,28,29,33)/p+1