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Oprea1_388313,Oprea1_824090,STOCK1S-26769,BAS 00865558, methyl,2-[[4-(

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摘 要:Oprea1_388313,Oprea1_824090,STOCK1S-26769,BAS 00865558, methyl,2-[[4-(4-chlorophenyl)-3-cyano-6-oxo-4,,5-dihydro-1H-pyridin-2-yl]sulfanyl]acetate,Canonical SMILES: COC(=O)CSC1=C(C(CC(=O)N1)C2=CC=C(C=C2)Cl)C#N,InChI: InChI=1/C15H13ClN2O3S/c1-21-14(20)
[Synonyms]
Oprea1_388313
Oprea1_824090
STOCK1S-26769
BAS 00865558

[Structure]
Oprea1_388313,Oprea1_824090,STOCK1S-26769,BAS 00865558, methyl,2-[[4-(

[ Properties Computed from Structure]
Molecular Weight336.79332 [g/mol]
Molecular FormulaC15H13ClN2O3S
XLogP1.5
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass336.033541
MonoIsotopic Mass336.033541
Topological Polar Surface Area79.2
Heavy Atom Count22
Formal Charge0
Complexity532
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: methyl
2-[[4-(4-chlorophenyl)-3-cyano-6-oxo-4,
5-dihydro-1H-pyridin-2-yl]sulfanyl]acetate
Canonical SMILES: COC(=O)CSC1=C(C(CC(=O)N1)C2=CC=C(C=C2)Cl)C#N
InChI: InChI=1/C15H13ClN2O3S/c1-21-14(20)8-22-15-12(7-17)11(6-13(19)18-15)9-2-
4-10(16)5-3-9/h2-5,11H,6,8H2,1H3,(H,18,19)/f/h18H

 
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