methyl 5-ethyl-2-[[4-(phenylmethyl)piperazin-1-yl]carbothioylamino]thiophene-3-carboxylate

Systemtic Name: methyl 5-ethyl-2-[[4-(phenylmethyl)piperazin-1-yl]carbothioylamino]thiophene-3-carboxylate Openeye Name: methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-5-ethyl-thiophene-3-carboxylate CAS Name: 5-ethyl-2-[[[4-(phenylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-5-ethylthiophene-3-carboxylate Traditional Name: 2-[(4-benzylpiperazine-1-carbothioyl)amino]-5-ethyl-thiophene-3-carboxylic acid methyl ester Formula: C20H25N3O2S2 MolecularWeight: 403.5614

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=C(S1)NC(=S)N2CCN(CC2)CC3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CCC1=CC(=C(S1)NC(=S)N2CCN(CC2)CC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C20H25N3O2S2/c1-3-16-13-17(19(24)25-2)18(27-16)21-20(26)23-11-9-22(10-12-23)14-15-7-5-4-6-8-15/h4-8,13H,3,9-12,14H2,1-2H3,(H,21,26)