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

Systemtic Name: ethyl 5-methyl-4-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-methyl-4-phenyl-thiophene-3-carboxylate CAS Name: 5-methyl-4-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-methyl-4-phenylthiophene-3-carboxylate Traditional Name: 2-[(1-benzylpiperidin-1-ium-4-yl)thiocarbamoylamino]-5-methyl-4-phenyl-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(=C1C2=CC=CC=C2)C)NC(=S)NC3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)NC3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C27H31N3O2S2/c1-3-32-26(31)24-23(21-12-8-5-9-13-21)19(2)34-25(24)29-27(33)28-22-14-16-30(17-15-22)18-20-10-6-4-7-11-20/h4-13,22H,3,14-18H2,1-2H3,(H2,28,29,33)/p+1