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ASN 04459945 N'-[2-(3,5,,8-trimethylquinolin-2-yl)sulfanylacetyl]furan

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摘 要:ASN 04459945 N'-[2-(3,5,,8-trimethylquinolin-2-yl)sulfanylacetyl]furan-2-carbohydrazide,Canonical SMILES: CC1=C2C=C(C(=NC2=C(C=C1)C)SCC(=O)NNC(=O)C3=CC=CO3)C,InChI: InChI=1/C19H19N3O3S/c1-11-6-7-12(2)17-14(11)9-13(3)19(20-17)26-10-16(23),21-22-18(24)
[Synonyms]
ASN 04459945
[Structure]
ASN 04459945 N'-[2-(3,5,,8-trimethylquinolin-2-yl)sulfanylacetyl]furan

[ Properties Computed from Structure]
Molecular Weight369.43746 [g/mol]
Molecular FormulaC19H19N3O3S
XLogP3
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count4
Exact Mass369.114712
MonoIsotopic Mass369.114712
Topological Polar Surface Area84.2
Heavy Atom Count26
Formal Charge0
Complexity518
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'-[2-(3,5,
8-trimethylquinolin-2-yl)sulfanylacetyl]furan-2-carbohydrazide
Canonical SMILES: CC1=C2C=C(C(=NC2=C(C=C1)C)SCC(=O)NNC(=O)C3=CC=CO3)C
InChI: InChI=1/C19H19N3O3S/c1-11-6-7-12(2)17-14(11)9-13(3)19(20-17)26-10-16(23)
21-22-18(24)15-5-4-8-25-15/h4-9H,10H2,1-3H3,(H,21,23)(H,22,24)/f/h21-22H

 
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