• 
  [Synonyms]
  NSC617727
  AIDS131008
  AIDS-131008
  1-Methyl-5-oxo-3-phenyl-7-(2-thienyl)-2,5,6,7-tetrahydro-1H-1,2-diazepine-4-carbonitrile
  
  [Structure]
  
  
  
  [ Properties Computed from Structure]
  

  Molecular Weight	309.3855 [g/mol]
  Molecular Formula	C17H15N3OS
  XLogP	2
  H-Bond Donor	1
  H-Bond Acceptor	4
  Rotatable Bond Count	2
  Tautomer Count	5
  Exact Mass	309.093583
  MonoIsotopic Mass	309.093583
  Topological Polar Surface Area	56.1
  Heavy Atom Count	22
  Formal Charge	0
  Complexity	515
  Isotope Atom Count	0
  Defined Atom StereoCenter Count	0
  Undefined Atom StereoCenter Count	1
  Defined Bond StereoCenter Count	0
  Undefined Bond StereoCenter Count	0
  Covalently-Bonded Unit Count	1

  
  [ Descriptors Computed from Structure]
  IUPAC Name: 1-methyl-5-oxo-3-phenyl-7-thiophen-2-yl-6,
  7-dihydro-2H-diazepine-4-carbonitrile
  Canonical SMILES: CN1C(CC(=O)C(=C(N1)C2=CC=CC=C2)C#N)C3=CC=CS3
  InChI: InChI=1/C17H15N3OS/c1-20-14(16-8-5-9-22-16)10-15(21)13(11-18)17(19-20)
  12-6-3-2-4-7-12/h2-9,14,19H,10H2,1H3