N-[3-(2-thiophen-2-ylethynyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

Systemtic Name: N-[3-(2-thiophen-2-ylethynyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide Openeye Name: N-[3-[2-(2-thienyl)ethynyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide CAS Name: N-[3-(2-thiophen-2-ylethynyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-carboxamide IUPAC Name: N-[3-(2-thiophen-2-ylethynyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide Traditional Name: N-[3-[2-(2-thienyl)ethynyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-carboxamide Formula: C22H17NO3S MolecularWeight: 375.44028

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)C(=O)NC3=CC=CC(=C3)C#CC4=CC=CS4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)C(=O)NC3=CC=CC(=C3)C#CC4=CC=CS4)OC1

InChI

InChI=1S/C22H17NO3S/c24-22(17-8-10-20-21(15-17)26-12-3-11-25-20)23-18-5-1-4-16(14-18)7-9-19-6-2-13-27-19/h1-2,4-6,8,10,13-15H,3,11-12H2,(H,23,24)