[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitro-phenyl)methanone

Systemtic Name: [4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitro-phenyl)methanone Openeye Name: [4-(2-thienylmethyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitro-phenyl)methanone CAS Name: [4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone IUPAC Name: [4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone Traditional Name: [4-(2-thenyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitro-phenyl)methanone Formula: C20H25N3O6S MolecularWeight: 435.494

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C(C(=C1)C(=O)N2CCCN(CC2)CC3=CC=CS3)[N+](=O)[O-])OC)OC

Isomeric SMILES

COC1=C(C(=C(C(=C1)C(=O)N2CCCN(CC2)CC3=CC=CS3)[N+](=O)[O-])OC)OC

InChI

InChI=1S/C20H25N3O6S/c1-27-16-12-15(17(23(25)26)19(29-3)18(16)28-2)20(24)22-8-5-7-21(9-10-22)13-14-6-4-11-30-14/h4,6,11-12H,5,7-10,13H2,1-3H3