methyl 4-[[2-[(5-bromanylthiophen-2-yl)methyl-ethyl-amino]ethanoylamino]methyl]benzoate

Systemtic Name: methyl 4-[[2-[(5-bromanylthiophen-2-yl)methyl-ethyl-amino]ethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-[(5-bromo-2-thienyl)methyl-ethyl-amino]acetyl]amino]methyl]benzoate CAS Name: 4-[[[2-[(5-bromo-2-thiophenyl)methyl-ethylamino]-1-oxoethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]acetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[(5-bromo-2-thienyl)methyl-ethyl-amino]acetyl]amino]methyl]benzoic acid methyl ester Formula: C18H21BrN2O3S MolecularWeight: 425.33994

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC1=CC=C(S1)Br)CC(=O)NCC2=CC=C(C=C2)C(=O)OC

Isomeric SMILES

CCN(CC1=CC=C(S1)Br)CC(=O)NCC2=CC=C(C=C2)C(=O)OC

InChI

InChI=1S/C18H21BrN2O3S/c1-3-21(11-15-8-9-16(19)25-15)12-17(22)20-10-13-4-6-14(7-5-13)18(23)24-2/h4-9H,3,10-12H2,1-2H3,(H,20,22)