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Oprea1_229694,ASN 03432514, ethyl,2-[2-[[2-(6-ethyl-3-methylquinolin-2

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摘 要:Oprea1_229694,ASN 03432514, ethyl,2-[2-[[2-(6-ethyl-3-methylquinolin-2-yl)sulfanylacetyl]amino]-1,,3-thiazol-4-yl]acetate,Canonical SMILES: CCC1=CC2=CC(=C(N=C2C=C1)SCC(=O)NC3=NC(=CS3)CC(=O)OCC)C,InChI: InChI=1/C21H23N3O3S2/c1-4-14-6-7-17-15(9-14)8-13
[Synonyms]
Oprea1_229694
ASN 03432514

[Structure]
Oprea1_229694,ASN 03432514, ethyl,2-[2-[[2-(6-ethyl-3-methylquinolin-2

[ Properties Computed from Structure]
Molecular Weight429.55562 [g/mol]
Molecular FormulaC21H23N3O3S2
XLogP3.6
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count9
Tautomer Count3
Exact Mass429.118083
MonoIsotopic Mass429.118083
Topological Polar Surface Area81.2
Heavy Atom Count29
Formal Charge0
Complexity565
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-(6-ethyl-3-methylquinolin-2-yl)sulfanylacetyl]amino]-1,
3-thiazol-4-yl]acetate
Canonical SMILES: CCC1=CC2=CC(=C(N=C2C=C1)SCC(=O)NC3=NC(=CS3)CC(=O)OCC)C
InChI: InChI=1/C21H23N3O3S2/c1-4-14-6-7-17-15(9-14)8-13(3)20(23-17)28-12-18(25)
24-21-22-16(11-29-21)10-19(26)27-5-2/h6-9,11H,4-5,10,12H2,1-3H3,(H,22,
24,25)/f/h24H

 
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