3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one

C22H26N2O2S — CID 7468587

IUPAC3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one
SMILESCc1cc(C)c(C)c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1C
InChIInChI=1S/C22H26N2O2S/c1-13-11-14(2)16(4)20(15(13)3)27-12-19(25)24-18-10-8-7-9-17(18)23-21(26)22(24,5)6/h7-11H,12H2,1-6H3,(H,23,26)
InChIKeyNFJWYBZQFLWKFG-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.78
Rot. Bonds3

About 3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one

3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one (PubChem CID 7468587) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one
PubChem CID7468587
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one
SMILESCc1cc(C)c(C)c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1C
InChIInChI=1S/C22H26N2O2S/c1-13-11-14(2)16(4)20(15(13)3)27-12-19(25)24-18-10-8-7-9-17(18)23-21(26)22(24,5)6/h7-11H,12H2,1-6H3,(H,23,26)
InChIKeyNFJWYBZQFLWKFG-UHFFFAOYSA-N
XLogP4.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one with MolForge

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Related Compounds

4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7466995
4-[2-(4-hydroxyphenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 87010353
4-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 2551876
3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one
CID 7647084
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
3,3-dimethyl-4-(2-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one
CID 4826762
4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7887421
4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 78763339
3,3-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one
CID 8725457
3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one
CID 41226176
3,3-dimethyl-4-[2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetyl]-1H-quinoxalin-2-one
CID 9392167
4-[2-(2-ethoxyphenoxy)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7840966

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one (CID 7468587) is 3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one is Cc1cc(C)c(C)c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1C.
What is the InChIKey of 3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one?
The InChIKey is NFJWYBZQFLWKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-13-11-14(2)16(4)20(15(13)3)27-12-19(25)24-18-10-8-7-9-17(18)23-21(26)22(24,5)6/h7-11H,12H2,1-6H3,(H,23,26).
What are the key properties of 3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one has a molecular weight of 382.53 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 7468587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).