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ZINC00917538,ASN 02254674, N-(5-chloro-2-methoxyphenyl)-2-(3-cyano-6-m

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摘 要:ZINC00917538,ASN 02254674, N-(5-chloro-2-methoxyphenyl)-2-(3-cyano-6-methoxyquinolin-2-yl),sulfanylacetamide,Canonical SMILES: COC1=CC2=C(C=C1)N=C(C(=C2)C#N)SCC(=O)NC3=C(C=CC(=C3)Cl)OC,InChI: InChI=1/C20H16ClN3O3S/c1-26-15-4-5-16-12(8-15)7-13(10-22)2
[Synonyms]
ZINC00917538
ASN 02254674

[Structure]
ZINC00917538,ASN 02254674, N-(5-chloro-2-methoxyphenyl)-2-(3-cyano-6-m

[ Properties Computed from Structure]
Molecular Weight413.87734 [g/mol]
Molecular FormulaC20H16ClN3O3S
XLogP3.6
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count2
Exact Mass413.06009
MonoIsotopic Mass413.06009
Topological Polar Surface Area84.2
Heavy Atom Count28
Formal Charge0
Complexity586
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: N-(5-chloro-2-methoxyphenyl)-2-(3-cyano-6-methoxyquinolin-2-yl)
sulfanylacetamide
Canonical SMILES: COC1=CC2=C(C=C1)N=C(C(=C2)C#N)SCC(=O)NC3=C(C=CC(=C3)Cl)OC
InChI: InChI=1/C20H16ClN3O3S/c1-26-15-4-5-16-12(8-15)7-13(10-22)20(24-16)28-11-
19(25)23-17-9-14(21)3-6-18(17)27-2/h3-9H,11H2,1-2H3,(H,23,25)/f/h23H

 
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