ethyl 2-[4-(phenylmethyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl 2-[4-(phenylmethyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-(4-benzylsulfonylbutanoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[1-oxo-4-(phenylmethyl)sulfonylbutyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-(4-benzylsulfonylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-(4-benzylsulfonylbutanoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C22H27NO5S2 MolecularWeight: 449.58348

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CCCS(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CCCS(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C22H27NO5S2/c1-2-28-22(25)20-17-11-6-7-12-18(17)29-21(20)23-19(24)13-8-14-30(26,27)15-16-9-4-3-5-10-16/h3-5,9-10H,2,6-8,11-15H2,1H3,(H,23,24)