methyl 4,5-dimethyl-2-[(4-phenethylpiperazin-1-yl)carbothioylamino]thiophene-3-carboxylate

Systemtic Name: methyl 4,5-dimethyl-2-[(4-phenethylpiperazin-1-yl)carbothioylamino]thiophene-3-carboxylate Openeye Name: methyl 4,5-dimethyl-2-[(4-phenethylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate CAS Name: 4,5-dimethyl-2-[[(4-phenethyl-1-piperazinyl)-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 4,5-dimethyl-2-[(4-phenethylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate Traditional Name: 4,5-dimethyl-2-[(4-phenethylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylic acid methyl ester Formula: C21H27N3O2S2 MolecularWeight: 417.58798

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)CCC3=CC=CC=C3)C

Isomeric SMILES

CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)CCC3=CC=CC=C3)C

InChI

InChI=1S/C21H27N3O2S2/c1-15-16(2)28-19(18(15)20(25)26-3)22-21(27)24-13-11-23(12-14-24)10-9-17-7-5-4-6-8-17/h4-8H,9-14H2,1-3H3,(H,22,27)