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

Systemtic Name: ethyl 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]carbothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioyl]amino]thiophene-3-carboxylate CAS Name: 2-[[[4-(4-fluorophenyl)sulfonyl-1-piperazinyl]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioyl]amino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioyl]amino]thiophene-3-carboxylic acid ethyl ester Formula: C25H26FN3O4S3 MolecularWeight: 547.685043

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)F

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)F

InChI

InChI=1S/C25H26FN3O4S3/c1-2-33-24(30)22-17-20(16-18-6-4-3-5-7-18)35-23(22)27-25(34)28-12-14-29(15-13-28)36(31,32)21-10-8-19(26)9-11-21/h3-11,17H,2,12-16H2,1H3,(H,27,34)