methyl 5-[2-[(4-methylphenyl)sulfonyl-phenethyl-amino]ethanoylamino]-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 5-[2-[(4-methylphenyl)sulfonyl-phenethyl-amino]ethanoylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 5-[[2-[phenethyl(p-tolylsulfonyl)amino]acetyl]amino]benzothiophene-2-carboxylate CAS Name: 5-[[2-[(4-methylphenyl)sulfonyl-phenethylamino]-1-oxoethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 5-[[2-[(4-methylphenyl)sulfonyl-phenethylamino]acetyl]amino]-1-benzothiophene-2-carboxylate Traditional Name: 5-[[2-[phenethyl(tosyl)amino]acetyl]amino]benzothiophene-2-carboxylic acid methyl ester Formula: C27H26N2O5S2 MolecularWeight: 522.63574

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(CCC2=CC=CC=C2)CC(=O)NC3=CC4=C(C=C3)SC(=C4)C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CCC2=CC=CC=C2)CC(=O)NC3=CC4=C(C=C3)SC(=C4)C(=O)OC

InChI

InChI=1S/C27H26N2O5S2/c1-19-8-11-23(12-9-19)36(32,33)29(15-14-20-6-4-3-5-7-20)18-26(30)28-22-10-13-24-21(16-22)17-25(35-24)27(31)34-2/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,30)