ethyl 4-[4-[2-(thiophen-3-ylmethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[2-(thiophen-3-ylmethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[2-(3-thienylmethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[oxo-[2-(3-thiophenylmethylthio)ethylamino]methyl]-1-piperazinyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[2-(thiophen-3-ylmethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[2-(3-thenylthio)ethylcarbamoyl]piperazino]sulfonylbenzoic acid ethyl ester Formula: C21H27N3O5S3 MolecularWeight: 497.65118

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)NCCSCC3=CSC=C3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)NCCSCC3=CSC=C3

InChI

InChI=1S/C21H27N3O5S3/c1-2-29-20(25)18-3-5-19(6-4-18)32(27,28)24-11-9-23(10-12-24)21(26)22-8-14-31-16-17-7-13-30-15-17/h3-7,13,15H,2,8-12,14,16H2,1H3,(H,22,26)