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ZINC00879511,ASN 03366748, 1-cyclopentyl-1-[(6-ethoxy-2-oxo-1H-quinoli

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摘 要:ZINC00879511,ASN 03366748, 1-cyclopentyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-,phenylthiourea,Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C3CCCC3)C(=S)NC4=CC=CC=C4,InChI: InChI=1/C24H27N3O2S/c1-2-29-21-12-13-22-17(15-21)14-18(23(28)26-
[Synonyms]
ZINC00879511
ASN 03366748

[Structure]
ZINC00879511,ASN 03366748, 1-cyclopentyl-1-[(6-ethoxy-2-oxo-1H-quinoli

[ Properties Computed from Structure]
Molecular Weight421.55508 [g/mol]
Molecular FormulaC24H27N3O2S
XLogP3.8
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count6
Tautomer Count4
Exact Mass421.182398
MonoIsotopic Mass421.182398
Topological Polar Surface Area53.6
Heavy Atom Count30
Formal Charge0
Complexity640
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-cyclopentyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-
phenylthiourea
Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C3CCCC3)C(=S)NC4=CC=CC=C4
InChI: InChI=1/C24H27N3O2S/c1-2-29-21-12-13-22-17(15-21)14-18(23(28)26-22)16-27
(20-10-6-7-11-20)24(30)25-19-8-4-3-5-9-19/h3-5,8-9,12-15,20H,2,6-7,
10-11,16H2,1H3,(H,25,30)(H,26,28)/f/h25-26H

 
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