3-[2-oxidanylidene-8-(2-thiophen-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzenecarbonitrile

Systemtic Name: 3-[2-oxidanylidene-8-(2-thiophen-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzenecarbonitrile Openeye Name: 3-[2-oxo-8-[2-(2-thienyl)ethynyl]-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile CAS Name: 3-[2-oxo-8-(2-thiophen-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile IUPAC Name: 3-[2-oxo-8-(2-thiophen-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile Traditional Name: 3-[2-keto-8-[2-(2-thienyl)ethynyl]-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile Formula: C22H13N3OS MolecularWeight: 367.42312

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=NC2=C(C=C(C=C2)C#CC3=CC=CS3)NC1=O)C4=CC=CC(=C4)C#N

Isomeric SMILES

C1C(=NC2=C(C=C(C=C2)C#CC3=CC=CS3)NC1=O)C4=CC=CC(=C4)C#N

InChI

InChI=1S/C22H13N3OS/c23-14-16-3-1-4-17(11-16)20-13-22(26)25-21-12-15(7-9-19(21)24-20)6-8-18-5-2-10-27-18/h1-5,7,9-12H,13H2,(H,25,26)