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ASN 03272561 1-[(7,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan

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摘 要:ASN 03272561 1-[(7,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-,(pyridin-3-ylmethyl)thiourea,Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CN=CC=C3)C(=S)NCC4=CC=CO4)C,InChI: InChI=1/C24H24N4O2S/c1-16-7-8-19-11-20(23(29)27
[Synonyms]
ASN 03272561
[Structure]
ASN 03272561 1-[(7,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan

[ Properties Computed from Structure]
Molecular Weight432.53796 [g/mol]
Molecular FormulaC24H24N4O2S
XLogP2.1
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count4
Exact Mass432.161997
MonoIsotopic Mass432.161997
Topological Polar Surface Area70.4
Heavy Atom Count31
Formal Charge0
Complexity685
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: 1-[(7,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-
(pyridin-3-ylmethyl)thiourea
Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CN=CC=C3)C(=S)NCC4=CC=CO4)C
InChI: InChI=1/C24H24N4O2S/c1-16-7-8-19-11-20(23(29)27-22(19)17(16)2)15-28(14-
18-5-3-9-25-12-18)24(31)26-13-21-6-4-10-30-21/h3-12H,13-15H2,1-2H3,(H,
26,31)(H,27,29)/f/h26-27H

 
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