4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one

C18H16Cl2N2O2S — CID 7466995

IUPAC4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2N2O2S/c1-18(2)17(24)21-13-8-3-4-9-14(13)22(18)15(23)10-25-16-11(19)6-5-7-12(16)20/h3-9H,10H2,1-2H3,(H,21,24)
InChIKeyXVWBTFWVJVVVNU-UHFFFAOYSA-N
MW395.31 g/mol
LogP4.85
Rot. Bonds3

About 4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 7466995) has the molecular formula C18H16Cl2N2O2S and a molecular weight of 395.31 g/mol. Its IUPAC name is 4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID7466995
Molecular FormulaC18H16Cl2N2O2S
Molecular Weight395.31 g/mol
Exact Mass394.03
IUPAC Name4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2N2O2S/c1-18(2)17(24)21-13-8-3-4-9-14(13)22(18)15(23)10-25-16-11(19)6-5-7-12(16)20/h3-9H,10H2,1-2H3,(H,21,24)
InChIKeyXVWBTFWVJVVVNU-UHFFFAOYSA-N
XLogP4.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one
CID 7468587
4-[2-(4-hydroxyphenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 87010353
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 7722753
3,3-dimethyl-4-(2-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one
CID 4826762
4-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 2551876
4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9307521
3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one
CID 7647084
4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 78763339
4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8579883
4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7940383
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7382604
3,3-dimethyl-4-[2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetyl]-1H-quinoxalin-2-one
CID 9392167

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 7466995) is 4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one is CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1c(Cl)cccc1Cl.
What is the InChIKey of 4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is XVWBTFWVJVVVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2S/c1-18(2)17(24)21-13-8-3-4-9-14(13)22(18)15(23)10-25-16-11(19)6-5-7-12(16)20/h3-9H,10H2,1-2H3,(H,21,24).
What are the key properties of 4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 395.31 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 7466995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).