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Oprea1_376045 ethyl,2-[2-[[2-(3,6,8-trimethylquinolin-2-yl)sulfanylace

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摘 要:Oprea1_376045 ethyl,2-[2-[[2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]-1,,3-thiazol-4-yl]acetate,Canonical SMILES: CCOC(=O)CC1=CSC(=N1)NC(=O)CSC2=NC3=C(C=C(C=C3C=C2C)C)C,InChI: InChI=1/C21H23N3O3S2/c1-5-27-18(26)9-16-10-29-21(22-16)23-17(25
[Synonyms]
Oprea1_376045
[Structure]
Oprea1_376045 ethyl,2-[2-[[2-(3,6,8-trimethylquinolin-2-yl)sulfanylace

[ Properties Computed from Structure]
Molecular Weight429.55562 [g/mol]
Molecular FormulaC21H23N3O3S2
XLogP3.4
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count3
Exact Mass429.118083
MonoIsotopic Mass429.118083
Topological Polar Surface Area81.2
Heavy Atom Count29
Formal Charge0
Complexity579
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: ethyl
2-[2-[[2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]-1,
3-thiazol-4-yl]acetate
Canonical SMILES: CCOC(=O)CC1=CSC(=N1)NC(=O)CSC2=NC3=C(C=C(C=C3C=C2C)C)C
InChI: InChI=1/C21H23N3O3S2/c1-5-27-18(26)9-16-10-29-21(22-16)23-17(25)11-28-
20-14(4)8-15-7-12(2)6-13(3)19(15)24-20/h6-8,10H,5,9,11H2,1-4H3,(H,22,23,
25)/f/h23H

 
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