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ZINC00879353,ASN 03366613, 3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-qu

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摘 要:ZINC00879353,ASN 03366613, 3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-,hydroxyethyl)thiourea,Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCO)C(=S)NC3=CC(=CC=C3)Cl,InChI: InChI=1/C21H22ClN3O3S/c1-2-28-18-6-7-19-14(11-18)
[Synonyms]
ZINC00879353
ASN 03366613

[Structure]
ZINC00879353,ASN 03366613, 3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-qu

[ Properties Computed from Structure]
Molecular Weight431.93568 [g/mol]
Molecular FormulaC21H22ClN3O3S
XLogP2.4
H-Bond Donor3
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count4
Exact Mass431.10704
MonoIsotopic Mass431.10704
Topological Polar Surface Area73.8
Heavy Atom Count29
Formal Charge0
Complexity618
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-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-
hydroxyethyl)thiourea
Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCO)C(=S)NC3=CC(=CC=C3)Cl
InChI: InChI=1/C21H22ClN3O3S/c1-2-28-18-6-7-19-14(11-18)10-15(20(27)24-19)13-25
(8-9-26)21(29)23-17-5-3-4-16(22)12-17/h3-7,10-12,26H,2,8-9,13H2,1H3,(H,
23,29)(H,24,27)/f/h23-24H

 
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