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ZINC00879944,ASN 03367098, 1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-q

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摘 要:ZINC00879944,ASN 03367098, 1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-,methoxyphenyl)thiourea,Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCO)C(=S)NC3=CC=CC=C3OC,InChI: InChI=1/C21H23N3O4S/c1-27-16-7-8-17-14(12-16)11-15
[Synonyms]
ZINC00879944
ASN 03367098

[Structure]
ZINC00879944,ASN 03367098, 1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-q

[ Properties Computed from Structure]
Molecular Weight413.49002 [g/mol]
Molecular FormulaC21H23N3O4S
XLogP1.3
H-Bond Donor3
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count4
Exact Mass413.140927
MonoIsotopic Mass413.140927
Topological Polar Surface Area83.1
Heavy Atom Count29
Formal Charge0
Complexity615
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-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-
methoxyphenyl)thiourea
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCO)C(=S)NC3=CC=CC=C3OC
InChI: InChI=1/C21H23N3O4S/c1-27-16-7-8-17-14(12-16)11-15(20(26)22-17)13-24(9-
10-25)21(29)23-18-5-3-4-6-19(18)28-2/h3-8,11-12,25H,9-10,13H2,1-2H3,(H,
22,26)(H,23,29)/f/h22-23H

 
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