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ZINC00917063,ASN 04194808, 4-acetyl-N-[(7-methoxy-2-oxo-1H-quinolin-3-

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摘 要:ZINC00917063,ASN 04194808, 4-acetyl-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-,ylmethyl)benzenesulfonamide,Canonical SMILES: CC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CS2)CC3=CC4=C(C=C(C=C4)OC)NC3=O,InChI: InChI=1/C24H22N2O5S2/c1-16(27)17
[Synonyms]
ZINC00917063
ASN 04194808

[Structure]
ZINC00917063,ASN 04194808, 4-acetyl-N-[(7-methoxy-2-oxo-1H-quinolin-3-

[ Properties Computed from Structure]
Molecular Weight482.57188 [g/mol]
Molecular FormulaC24H22N2O5S2
XLogP2.5
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count4
Exact Mass482.097013
MonoIsotopic Mass482.097013
Topological Polar Surface Area92.8
Heavy Atom Count33
Formal Charge0
Complexity861
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: 4-acetyl-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-
ylmethyl)benzenesulfonamide
Canonical SMILES: CC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CS2)CC3=CC4=C(C=C(C=C4)OC)NC3=O
InChI: InChI=1/C24H22N2O5S2/c1-16(27)17-6-9-22(10-7-17)33(29,
30)26(15-21-4-3-11-32-21)14-19-12-18-5-8-20(31-2)13-23(18)25-24(19)28/
h3-13H,14-15H2,1-2H3,(H,25,28)/f/h25H

 
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