methyl 2-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[4-(4-tert-butylphenyl)sulfonyl-1-piperazinyl]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C25H33N3O4S3 MolecularWeight: 535.74222

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=S)NC3=C(C4=C(S3)CCCC4)C(=O)OC

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=S)NC3=C(C4=C(S3)CCCC4)C(=O)OC

InChI

InChI=1S/C25H33N3O4S3/c1-25(2,3)17-9-11-18(12-10-17)35(30,31)28-15-13-27(14-16-28)24(33)26-22-21(23(29)32-4)19-7-5-6-8-20(19)34-22/h9-12H,5-8,13-16H2,1-4H3,(H,26,33)