4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

C15H20N2O3S — CID 167787193

IUPAC4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCC(SCCO)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C15H20N2O3S/c1-10(21-9-8-18)13(19)17-12-7-5-4-6-11(12)16-14(20)15(17,2)3/h4-7,10,18H,8-9H2,1-3H3,(H,16,20)
InChIKeyPWACBIUORQZFJM-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.86
Rot. Bonds4

About 4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 167787193) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID167787193
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCC(SCCO)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C15H20N2O3S/c1-10(21-9-8-18)13(19)17-12-7-5-4-6-11(12)16-14(20)15(17,2)3/h4-7,10,18H,8-9H2,1-3H3,(H,16,20)
InChIKeyPWACBIUORQZFJM-UHFFFAOYSA-N
XLogP1.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one
CID 60561671
3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8890367
4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 42919102
4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 32965233
4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24601973
3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one
CID 9250092
4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 41322400
4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9292330
3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8738947
3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8937794
4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8988667
4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9430958

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 167787193) is 4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is CC(SCCO)C(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of 4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is PWACBIUORQZFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10(21-9-8-18)13(19)17-12-7-5-4-6-11(12)16-14(20)15(17,2)3/h4-7,10,18H,8-9H2,1-3H3,(H,16,20).
What are the key properties of 4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 308.40 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 167787193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).