methyl 3-[4-(phenylmethyl)sulfonylbutanoylamino]-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-[4-(phenylmethyl)sulfonylbutanoylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-(4-benzylsulfonylbutanoylamino)benzothiophene-2-carboxylate CAS Name: 3-[[1-oxo-4-(phenylmethyl)sulfonylbutyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-(4-benzylsulfonylbutanoylamino)-1-benzothiophene-2-carboxylate Traditional Name: 3-(4-benzylsulfonylbutanoylamino)benzothiophene-2-carboxylic acid methyl ester Formula: C21H21NO5S2 MolecularWeight: 431.52514

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=CC=CC=C2S1)NC(=O)CCCS(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C(C2=CC=CC=C2S1)NC(=O)CCCS(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C21H21NO5S2/c1-27-21(24)20-19(16-10-5-6-11-17(16)28-20)22-18(23)12-7-13-29(25,26)14-15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3,(H,22,23)