3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]pyrazole-4-carboxamide

Systemtic Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]pyrazole-4-carboxamide Openeye Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[3-[2-(2-thienyl)ethynyl]phenyl]pyrazole-4-carboxamide CAS Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]-4-pyrazolecarboxamide IUPAC Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]pyrazole-4-carboxamide Traditional Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[3-[2-(2-thienyl)ethynyl]phenyl]pyrazole-4-carboxamide Formula: C26H21N3O3S MolecularWeight: 455.52824

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCCO3)C(=O)NC4=CC=CC(=C4)C#CC5=CC=CS5

Isomeric SMILES

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCCO3)C(=O)NC4=CC=CC(=C4)C#CC5=CC=CS5

InChI

InChI=1S/C26H21N3O3S/c1-29-17-22(25(28-29)19-9-11-23-24(16-19)32-13-4-12-31-23)26(30)27-20-6-2-5-18(15-20)8-10-21-7-3-14-33-21/h2-3,5-7,9,11,14-17H,4,12-13H2,1H3,(H,27,30)