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Oprea1_100626,Oprea1_160222,ZINC00917076,ASN 02240698,AG-690/40752931,

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摘 要:Oprea1_100626,Oprea1_160222,ZINC00917076,ASN 02240698,AG-690/40752931, 3-amino-N-(4-chlorophenyl)-6-ethoxythieno[5,4-b]quinoline-2-carboxamide,Canonical SMILES: CCOC1=CC2=CC3=C(N=C2C=C1)SC(=C3N)C(=O)NC4=CC=C(C=C4)Cl,InChI: InChI=1/C20H16ClN3O2S/c1-2-
[Synonyms]
Oprea1_100626
Oprea1_160222
ZINC00917076
ASN 02240698
AG-690/40752931

[Structure]
Oprea1_100626,Oprea1_160222,ZINC00917076,ASN 02240698,AG-690/40752931,

[ Properties Computed from Structure]
Molecular Weight397.87794 [g/mol]
Molecular FormulaC20H16ClN3O2S
XLogP4.4
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count5
Exact Mass397.065175
MonoIsotopic Mass397.065175
Topological Polar Surface Area77.2
Heavy Atom Count27
Formal Charge0
Complexity531
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: 3-amino-N-(4-chlorophenyl)-6-ethoxythieno[5,4-b]quinoline-2-carboxamide
Canonical SMILES: CCOC1=CC2=CC3=C(N=C2C=C1)SC(=C3N)C(=O)NC4=CC=C(C=C4)Cl
InChI: InChI=1/C20H16ClN3O2S/c1-2-26-14-7-8-16-11(9-14)10-15-17(22)18(27-20(15)
24-16)19(25)23-13-5-3-12(21)4-6-13/h3-10H,2,22H2,1H3,(H,23,25)/f/h23H

 
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