methyl 3-[(4-imidazol-1-yl-3-nitro-phenyl)carbonylamino]-3-thiophen-2-yl-propanoate

Systemtic Name: methyl 3-[(4-imidazol-1-yl-3-nitro-phenyl)carbonylamino]-3-thiophen-2-yl-propanoate Openeye Name: methyl 3-[(4-imidazol-1-yl-3-nitro-benzoyl)amino]-3-(2-thienyl)propanoate CAS Name: 3-[[[4-(1-imidazolyl)-3-nitrophenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid methyl ester IUPAC Name: methyl 3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-thiophen-2-ylpropanoate Traditional Name: 3-[(4-imidazol-1-yl-3-nitro-benzoyl)amino]-3-(2-thienyl)propionic acid methyl ester Formula: C18H16N4O5S MolecularWeight: 400.40844

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(C1=CC=CS1)NC(=O)C2=CC(=C(C=C2)N3C=CN=C3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)CC(C1=CC=CS1)NC(=O)C2=CC(=C(C=C2)N3C=CN=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H16N4O5S/c1-27-17(23)10-13(16-3-2-8-28-16)20-18(24)12-4-5-14(15(9-12)22(25)26)21-7-6-19-11-21/h2-9,11,13H,10H2,1H3,(H,20,24)