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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CCN1CCN(CC1)C(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC

InChI

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