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STOCK4S-06573,ZINC02422242, 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-

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摘 要:STOCK4S-06573,ZINC02422242, 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,,9-tetrahydropyrimido[6,5-b]quinolin-4-one,Canonical SMILES: CCN1C(=O)C2=CC3=C(CCCC3)N=C2N=C1SCC(=O)C4=CC=C(C=C4)Cl,InChI: InChI=1/C21H20ClN3O2S/c1-2-25-20(27)16-11-1
[Synonyms]
STOCK4S-06573
ZINC02422242

[Structure]
STOCK4S-06573,ZINC02422242, 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-

[ Properties Computed from Structure]
Molecular Weight413.9204 [g/mol]
Molecular FormulaC21H20ClN3O2S
XLogP4.1
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass413.096475
MonoIsotopic Mass413.096475
Topological Polar Surface Area62.6
Heavy Atom Count28
Formal Charge0
Complexity635
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: 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,
9-tetrahydropyrimido[6,5-b]quinolin-4-one
Canonical SMILES: CCN1C(=O)C2=CC3=C(CCCC3)N=C2N=C1SCC(=O)C4=CC=C(C=C4)Cl
InChI: InChI=1/C21H20ClN3O2S/c1-2-25-20(27)16-11-14-5-3-4-6-17(14)23-19(16)24-
21(25)28-12-18(26)13-7-9-15(22)10-8-13/h7-11H,2-6,12H2,1H3

 
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