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ASN 03366982 1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl

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摘 要:ASN 03366982 1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-,methoxyphenyl)thiourea,Canonical SMILES: COC1=CC=C(C=C1)NC(=S)N(CC2=CC3=C(C=C(C=C3)OC)NC2=O)C4CCCC4,InChI: InChI=1/C24H27N3O3S/c1-29-20-11-8-18(9-12-20)25-24(31)27(19-5-3-4
[Synonyms]
ASN 03366982
[Structure]
ASN 03366982 1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl

[ Properties Computed from Structure]
Molecular Weight437.55448 [g/mol]
Molecular FormulaC24H27N3O3S
XLogP3.2
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count4
Exact Mass437.177312
MonoIsotopic Mass437.177312
Topological Polar Surface Area62.8
Heavy Atom Count31
Formal Charge0
Complexity671
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-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-
methoxyphenyl)thiourea
Canonical SMILES: COC1=CC=C(C=C1)NC(=S)N(CC2=CC3=C(C=C(C=C3)OC)NC2=O)C4CCCC4
InChI: InChI=1/C24H27N3O3S/c1-29-20-11-8-18(9-12-20)25-24(31)27(19-5-3-4-6-19)
15-17-13-16-7-10-21(30-2)14-22(16)26-23(17)28/h7-14,19H,3-6,15H2,1-2H3,
(H,25,31)(H,26,28)/f/h25-26H

 
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