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ZINC00933870,ASN 03069607, methyl,3-[(3-amino-6-methoxythieno[5,4-b]qu

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摘 要:ZINC00933870,ASN 03069607, methyl,3-[(3-amino-6-methoxythieno[5,4-b]quinoline-2-carbonyl)amino]benzoate,Canonical SMILES: COC1=CC2=CC3=C(N=C2C=C1)SC(=C3N)C(=O)NC4=CC=CC(=C4)C(=O)OC,InChI: InChI=1/C21H17N3O4S/c1-27-14-6-7-16-12(9-14)10-15-17(22)18(29-
[Synonyms]
ZINC00933870
ASN 03069607

[Structure]
ZINC00933870,ASN 03069607, methyl,3-[(3-amino-6-methoxythieno[5,4-b]qu

[ Properties Computed from Structure]
Molecular Weight407.44238 [g/mol]
Molecular FormulaC21H17N3O4S
XLogP3.3
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count5
Exact Mass407.093977
MonoIsotopic Mass407.093977
Topological Polar Surface Area104
Heavy Atom Count29
Formal Charge0
Complexity621
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: methyl
3-[(3-amino-6-methoxythieno[5,4-b]quinoline-2-carbonyl)amino]benzoate
Canonical SMILES: COC1=CC2=CC3=C(N=C2C=C1)SC(=C3N)C(=O)NC4=CC=CC(=C4)C(=O)OC
InChI: InChI=1/C21H17N3O4S/c1-27-14-6-7-16-12(9-14)10-15-17(22)18(29-20(15)24-
16)19(25)23-13-5-3-4-11(8-13)21(26)28-2/h3-10H,22H2,1-2H3,(H,23,
25)/f/h23H

 
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