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Oprea1_608242,Oprea1_838044,ZINC00918869,ASN 04196066, N-[(6,7-dimetho

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摘 要:Oprea1_608242,Oprea1_838044,ZINC00918869,ASN 04196066, N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2,4,,6-trimethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide,Canonical SMILES: CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CC2=CC=CS2)CC3=CC4=CC(=C(C=C4NC3=O)OC)OC
[Synonyms]
Oprea1_608242
Oprea1_838044
ZINC00918869
ASN 04196066

[Structure]
Oprea1_608242,Oprea1_838044,ZINC00918869,ASN 04196066, N-[(6,7-dimetho

[ Properties Computed from Structure]
Molecular Weight512.64092 [g/mol]
Molecular FormulaC26H28N2O5S2
XLogP3.2
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count2
Exact Mass512.143963
MonoIsotopic Mass512.143963
Topological Polar Surface Area84.9
Heavy Atom Count35
Formal Charge0
Complexity877
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-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2,4,
6-trimethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
Canonical SMILES: CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CC2=CC=CS2)CC3=CC4=CC(=C(C=C4NC3=O)OC)OC)C
InChI: InChI=1/C26H28N2O5S2/c1-16-9-17(2)25(18(3)10-16)35(30,
31)28(15-21-7-6-8-34-21)14-20-11-19-12-23(32-4)24(33-5)13-22(19)27-26
(20)29/h6-13H,14-15H2,1-5H3,(H,27,29)/f/h27H

 
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