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BAS 02052578 2-[3-cyano-6-phenyl-4-(trifluoromethyl)pyridin-2-yl]sulfa

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摘 要:BAS 02052578 2-[3-cyano-6-phenyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-(2-,methoxyphenyl)acetamide,Canonical SMILES: COC1=CC=CC=C1NC(=O)CSC2=C(C(=CC(=N2)C3=CC=CC=C3)C(F)(F)F)C#N,InChI: InChI=1/C22H16F3N3O2S/c1-30-19-10-6-5-9-17(19)27-20(29)13-31
[Synonyms]
BAS 02052578
[Structure]
BAS 02052578 2-[3-cyano-6-phenyl-4-(trifluoromethyl)pyridin-2-yl]sulfa

[ Properties Computed from Structure]
Molecular Weight443.44155 [g/mol]
Molecular FormulaC22H16F3N3O2S
XLogP4.7
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count2
Exact Mass443.091532
MonoIsotopic Mass443.091532
Topological Polar Surface Area75
Heavy Atom Count31
Formal Charge0
Complexity648
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[3-cyano-6-phenyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-(2-
methoxyphenyl)acetamide
Canonical SMILES: COC1=CC=CC=C1NC(=O)CSC2=C(C(=CC(=N2)C3=CC=CC=C3)C(F)(F)F)C#N
InChI: InChI=1/C22H16F3N3O2S/c1-30-19-10-6-5-9-17(19)27-20(29)13-31-21-15(12-
26)16(22(23,24)25)11-18(28-21)14-7-3-2-4-8-14/h2-11H,13H2,1H3,(H,27,
29)/f/h27H

 
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