ethanedioic acid; [4-[(3-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-yl-methanone

Systemtic Name: ethanedioic acid; [4-[(3-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-yl-methanone Openeye Name: [4-[(3-nitrophenyl)methyl]piperazin-1-yl]-(2-thienyl)methanone; oxalic acid CAS Name: [4-[(3-nitrophenyl)methyl]-1-piperazinyl]-thiophen-2-ylmethanone; oxalic acid IUPAC Name: [4-[(3-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone; oxalic acid Traditional Name: [4-(3-nitrobenzyl)piperazino]-(2-thienyl)methanone; oxalic acid Formula: C18H19N3O7S MolecularWeight: 421.42436

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC(=CC=C2)[N+](=O)[O-])C(=O)C3=CC=CS3.C(=O)(C(=O)O)O

Isomeric SMILES

C1CN(CCN1CC2=CC(=CC=C2)[N+](=O)[O-])C(=O)C3=CC=CS3.C(=O)(C(=O)O)O

InChI

InChI=1S/C16H17N3O3S.C2H2O4/c20-16(15-5-2-10-23-15)18-8-6-17(7-9-18)12-13-3-1-4-14(11-13)19(21)22;3-1(4)2(5)6/h1-5,10-11H,6-9,12H2;(H,3,4)(H,5,6)