[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate

C20H19ClN2O4S — CID 8979423

IUPAC[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate
SMILESC[C@H](OC(=O)CSCc1ccccc1Cl)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C20H19ClN2O4S/c1-13(27-19(25)12-28-11-14-6-2-3-7-15(14)21)20(26)23-10-18(24)22-16-8-4-5-9-17(16)23/h2-9,13H,10-12H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyZKCBIZOHKNXTQE-ZDUSSCGKSA-N
MW418.90 g/mol
LogP3.49
Rot. Bonds6

About [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate

[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate (PubChem CID 8979423) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate
PubChem CID8979423
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate
SMILESC[C@H](OC(=O)CSCc1ccccc1Cl)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C20H19ClN2O4S/c1-13(27-19(25)12-28-11-14-6-2-3-7-15(14)21)20(26)23-10-18(24)22-16-8-4-5-9-17(16)23/h2-9,13H,10-12H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyZKCBIZOHKNXTQE-ZDUSSCGKSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958195
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958193
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-phenylsulfanylacetate
CID 8947617
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8885998
[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 42896050
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8736189
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8945955
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 27312063
4-[2-(4-chlorophenoxy)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 43818910
4-[(2S)-2-(2,6-dichlorophenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8621573
4-[(2R)-2-(2,6-dichlorophenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8621578
[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 45353885

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate?
The IUPAC name of [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate (CID 8979423) is [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate?
The canonical SMILES for [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate is C[C@H](OC(=O)CSCc1ccccc1Cl)C(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate?
The InChIKey is ZKCBIZOHKNXTQE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-13(27-19(25)12-28-11-14-6-2-3-7-15(14)21)20(26)23-10-18(24)22-16-8-4-5-9-17(16)23/h2-9,13H,10-12H2,1H3,(H,22,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate?
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate has a molecular weight of 418.90 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 8979423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).