N-[2-(azepan-1-yl)-2-thiophen-3-yl-ethyl]-4,5-dimethoxy-2-nitro-benzamide

Systemtic Name: N-[2-(azepan-1-yl)-2-thiophen-3-yl-ethyl]-4,5-dimethoxy-2-nitro-benzamide Openeye Name: N-[2-(azepan-1-yl)-2-(3-thienyl)ethyl]-4,5-dimethoxy-2-nitro-benzamide CAS Name: N-[2-(1-azepanyl)-2-(3-thiophenyl)ethyl]-4,5-dimethoxy-2-nitrobenzamide IUPAC Name: N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4,5-dimethoxy-2-nitrobenzamide Traditional Name: N-[2-(azepan-1-yl)-2-(3-thienyl)ethyl]-4,5-dimethoxy-2-nitro-benzamide Formula: C21H27N3O5S MolecularWeight: 433.52118

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(=O)NCC(C2=CSC=C2)N3CCCCCC3)[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(=O)NCC(C2=CSC=C2)N3CCCCCC3)[N+](=O)[O-])OC

InChI

InChI=1S/C21H27N3O5S/c1-28-19-11-16(17(24(26)27)12-20(19)29-2)21(25)22-13-18(15-7-10-30-14-15)23-8-5-3-4-6-9-23/h7,10-12,14,18H,3-6,8-9,13H2,1-2H3,(H,22,25)