• 
  [Synonyms]
  NSC261044
  38479-08-2
  Acetamide, 2-chloro-N-[5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenz[a]heptalen-7-yl]-, (S)-
  
  [Structure]
  
  
  
  [ Properties Computed from Structure]
  

  Molecular Weight	449.94766 [g/mol]
  Molecular Formula	C22H24ClNO5S
  XLogP	2.2
  H-Bond Donor	1
  H-Bond Acceptor	5
  Rotatable Bond Count	6
  Tautomer Count	2
  Exact Mass	449.106371
  MonoIsotopic Mass	449.106371
  Topological Polar Surface Area	73.9
  Heavy Atom Count	30
  Formal Charge	0
  Complexity	765
  Isotope Atom Count	0
  Defined Atom StereoCenter Count	1
  Undefined Atom StereoCenter Count	0
  Defined Bond StereoCenter Count	0
  Undefined Bond StereoCenter Count	0
  Covalently-Bonded Unit Count	1

  
  [ Descriptors Computed from Structure]
  IUPAC Name: 2-chloro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,
  7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide
  Canonical SMILES: COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)NC(=O)CCl)OC)OC
  Isomeric SMILES: COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC(=O)CCl)OC)OC
  InChI: InChI=1/C22H24ClNO5S/c1-27-17-9-12-5-7-15(24-19(26)11-23)14-10-16(25)18
  (30-4)8-6-13(14)20(12)22(29-3)21(17)28-2/h6,8-10,15H,5,7,11H2,1-4H3,(H,
  24,26)/t15-/m0/s1/f/h24H