methyl 4-[2-(2-chlorophenyl)sulfanylpropanoyl]-2-oxo-1,3-dihydroquinoxaline-6-carboxylate

C19H17ClN2O4S — CID 75477242

IUPACmethyl 4-[2-(2-chlorophenyl)sulfanylpropanoyl]-2-oxo-1,3-dihydroquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C(=O)C(C)Sc1ccccc1Cl)CC(=O)N2
InChIInChI=1S/C19H17ClN2O4S/c1-11(27-16-6-4-3-5-13(16)20)18(24)22-10-17(23)21-14-8-7-12(9-15(14)22)19(25)26-2/h3-9,11H,10H2,1-2H3,(H,21,23)
InChIKeyJIYIVFAELDYREJ-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.59
Rot. Bonds4

About methyl 4-[2-(2-chlorophenyl)sulfanylpropanoyl]-2-oxo-1,3-dihydroquinoxaline-6-carboxylate

methyl 4-[2-(2-chlorophenyl)sulfanylpropanoyl]-2-oxo-1,3-dihydroquinoxaline-6-carboxylate (PubChem CID 75477242) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is methyl 4-[2-(2-chlorophenyl)sulfanylpropanoyl]-2-oxo-1,3-dihydroquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(2-chlorophenyl)sulfanylpropanoyl]-2-oxo-1,3-dihydroquinoxaline-6-carboxylate
PubChem CID75477242
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Namemethyl 4-[2-(2-chlorophenyl)sulfanylpropanoyl]-2-oxo-1,3-dihydroquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C(=O)C(C)Sc1ccccc1Cl)CC(=O)N2
InChIInChI=1S/C19H17ClN2O4S/c1-11(27-16-6-4-3-5-13(16)20)18(24)22-10-17(23)21-14-8-7-12(9-15(14)22)19(25)26-2/h3-9,11H,10H2,1-2H3,(H,21,23)
InChIKeyJIYIVFAELDYREJ-UHFFFAOYSA-N
XLogP3.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
dimethyl 5-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]oxybenzene-1,3-dicarboxylate
CID 8740534
4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 132762267
4-[(2S)-2-(2-methylfuran-3-yl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 124615475
4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 17448087
4-[(2S)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8800628
4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 40917838
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387141
4-(3-chloro-4-methylbenzoyl)-1,3-dihydroquinoxalin-2-one
CID 63195251
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate
CID 8979423
[(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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-chlorophenyl)sulfanylpropanoyl]-2-oxo-1,3-dihydroquinoxaline-6-carboxylate?
The IUPAC name of methyl 4-[2-(2-chlorophenyl)sulfanylpropanoyl]-2-oxo-1,3-dihydroquinoxaline-6-carboxylate (CID 75477242) is methyl 4-[2-(2-chlorophenyl)sulfanylpropanoyl]-2-oxo-1,3-dihydroquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 4-[2-(2-chlorophenyl)sulfanylpropanoyl]-2-oxo-1,3-dihydroquinoxaline-6-carboxylate?
The canonical SMILES for methyl 4-[2-(2-chlorophenyl)sulfanylpropanoyl]-2-oxo-1,3-dihydroquinoxaline-6-carboxylate is COC(=O)c1ccc2c(c1)N(C(=O)C(C)Sc1ccccc1Cl)CC(=O)N2.
What is the InChIKey of methyl 4-[2-(2-chlorophenyl)sulfanylpropanoyl]-2-oxo-1,3-dihydroquinoxaline-6-carboxylate?
The InChIKey is JIYIVFAELDYREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-11(27-16-6-4-3-5-13(16)20)18(24)22-10-17(23)21-14-8-7-12(9-15(14)22)19(25)26-2/h3-9,11H,10H2,1-2H3,(H,21,23).
What are the key properties of methyl 4-[2-(2-chlorophenyl)sulfanylpropanoyl]-2-oxo-1,3-dihydroquinoxaline-6-carboxylate?
methyl 4-[2-(2-chlorophenyl)sulfanylpropanoyl]-2-oxo-1,3-dihydroquinoxaline-6-carboxylate has a molecular weight of 404.88 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-chlorophenyl)sulfanylpropanoyl]-2-oxo-1,3-dihydroquinoxaline-6-carboxylate is sourced from PubChem (CID 75477242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).