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BAS 01248043,AG-690/13703127, 2-[4-(4-chlorophenyl)-3-cyano-6-(4-methy

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摘 要:BAS 01248043,AG-690/13703127, 2-[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)pyridin-2-yl]sulfanyl-N,,N-dicyclohexylacetamide,Canonical SMILES: CC1=CC=C(C=C1)C2=NC(=C(C(=C2)C3=CC=C(C=C3)Cl)C#N)SCC(=O)N(C4CCCCC4),C5CCCCC5,InChI: InChI=1/C33H36ClN3OS/
[Synonyms]
BAS 01248043
AG-690/13703127

[Structure]
BAS 01248043,AG-690/13703127, 2-[4-(4-chlorophenyl)-3-cyano-6-(4-methy

[ Properties Computed from Structure]
Molecular Weight558.17644 [g/mol]
Molecular FormulaC33H36ClN3OS
XLogP9.1
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count7
Exact Mass557.226761
MonoIsotopic Mass557.226761
Topological Polar Surface Area57
Heavy Atom Count39
Formal Charge0
Complexity800
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-[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)pyridin-2-yl]sulfanyl-N,
N-dicyclohexylacetamide
Canonical SMILES: CC1=CC=C(C=C1)C2=NC(=C(C(=C2)C3=CC=C(C=C3)Cl)C#N)SCC(=O)N(C4CCCCC4)
C5CCCCC5
InChI: InChI=1/C33H36ClN3OS/c1-23-12-14-25(15-13-23)31-20-29(24-16-18-26(34)19-
17-24)30(21-35)33(36-31)39-22-32(38)37(27-8-4-2-5-9-27)28-10-6-3-7-11-
28/h12-20,27-28H,2-11,22H2,1H3

 
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