3-(phenylmethyl)-1-(4-sulfanylbutyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

Systemtic Name: 3-(phenylmethyl)-1-(4-sulfanylbutyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile Openeye Name: 3-benzyl-1-(4-sulfanylbutyl)-4-(2-thienylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile CAS Name: 1-(4-mercaptobutyl)-3-(phenylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile IUPAC Name: 3-benzyl-1-(4-sulfanylbutyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile Traditional Name: 3-benzyl-1-(4-mercaptobutyl)-4-(2-thienylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile Formula: C25H27N3O2S3 MolecularWeight: 497.69578

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(CC2=C(N1CCCCS)C=CC(=C2)C#N)S(=O)(=O)C3=CC=CS3)CC4=CC=CC=C4

Isomeric SMILES

C1C(N(CC2=C(N1CCCCS)C=CC(=C2)C#N)S(=O)(=O)C3=CC=CS3)CC4=CC=CC=C4

InChI

InChI=1S/C25H27N3O2S3/c26-17-21-10-11-24-22(15-21)18-28(33(29,30)25-9-6-14-32-25)23(16-20-7-2-1-3-8-20)19-27(24)12-4-5-13-31/h1-3,6-11,14-15,23,31H,4-5,12-13,16,18-19H2