methyl 2-[2-[(3-bromophenyl)-methylsulfonyl-amino]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[2-[(3-bromophenyl)-methylsulfonyl-amino]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[[2-(3-bromo-N-methylsulfonyl-anilino)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[2-(3-bromo-N-methylsulfonylanilino)-1-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[2-(3-bromo-N-mesyl-anilino)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C19H21BrN2O5S2 MolecularWeight: 501.41444

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CN(C3=CC(=CC=C3)Br)S(=O)(=O)C

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CN(C3=CC(=CC=C3)Br)S(=O)(=O)C

InChI

InChI=1S/C19H21BrN2O5S2/c1-27-19(24)17-14-8-3-4-9-15(14)28-18(17)21-16(23)11-22(29(2,25)26)13-7-5-6-12(20)10-13/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,21,23)