3-[7-(2-dimethylaminoethylsulfanyl)-2-oxidanylidene-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzenecarbonitrile

Systemtic Name: 3-[7-(2-dimethylaminoethylsulfanyl)-2-oxidanylidene-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzenecarbonitrile Openeye Name: 3-[7-(2-dimethylaminoethylsulfanyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile CAS Name: 3-[7-(2-dimethylaminoethylthio)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile IUPAC Name: 3-[7-(2-dimethylaminoethylsulfanyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile Traditional Name: 3-[7-(2-dimethylaminoethylthio)-2-keto-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile Formula: C28H24N4OS MolecularWeight: 464.58136

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCSC1=CC2=C(C=C1C#CC3=CC=CC=C3)NC(=O)CC(=N2)C4=CC=CC(=C4)C#N

Isomeric SMILES

CN(C)CCSC1=CC2=C(C=C1C#CC3=CC=CC=C3)NC(=O)CC(=N2)C4=CC=CC(=C4)C#N

InChI

InChI=1S/C28H24N4OS/c1-32(2)13-14-34-27-17-26-25(16-23(27)12-11-20-7-4-3-5-8-20)31-28(33)18-24(30-26)22-10-6-9-21(15-22)19-29/h3-10,15-17H,13-14,18H2,1-2H3,(H,31,33)