6-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

Systemtic Name: 6-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide Openeye Name: 6-nitro-N-[3-[2-(2-thienyl)ethynyl]phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide CAS Name: 6-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]-2,3-dihydro-1,4-benzodioxin-7-carboxamide IUPAC Name: 6-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide Traditional Name: 6-nitro-N-[3-[2-(2-thienyl)ethynyl]phenyl]-2,3-dihydro-1,4-benzodioxin-7-carboxamide Formula: C21H14N2O5S MolecularWeight: 406.41126

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(O1)C=C(C(=C2)[N+](=O)[O-])C(=O)NC3=CC=CC(=C3)C#CC4=CC=CS4

Isomeric SMILES

C1COC2=C(O1)C=C(C(=C2)[N+](=O)[O-])C(=O)NC3=CC=CC(=C3)C#CC4=CC=CS4

InChI

InChI=1S/C21H14N2O5S/c24-21(17-12-19-20(28-9-8-27-19)13-18(17)23(25)26)22-15-4-1-3-14(11-15)6-7-16-5-2-10-29-16/h1-5,10-13H,8-9H2,(H,22,24)