3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylacetyl)-1H-quinoxalin-2-one

C16H16N4O2S — CID 2534664

IUPAC3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylacetyl)-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1ncccn1
InChIInChI=1S/C16H16N4O2S/c1-16(2)14(22)19-11-6-3-4-7-12(11)20(16)13(21)10-23-15-17-8-5-9-18-15/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyHZQVJUPKLWPKHL-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.33
Rot. Bonds3

About 3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylacetyl)-1H-quinoxalin-2-one

3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylacetyl)-1H-quinoxalin-2-one (PubChem CID 2534664) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylacetyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylacetyl)-1H-quinoxalin-2-one
PubChem CID2534664
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylacetyl)-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1ncccn1
InChIInChI=1S/C16H16N4O2S/c1-16(2)14(22)19-11-6-3-4-7-12(11)20(16)13(21)10-23-15-17-8-5-9-18-15/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyHZQVJUPKLWPKHL-UHFFFAOYSA-N
XLogP2.33
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylacetyl)-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylacetyl)-1H-quinoxalin-2-one (CID 2534664) is 3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylacetyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylacetyl)-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylacetyl)-1H-quinoxalin-2-one is CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1ncccn1.
What is the InChIKey of 3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylacetyl)-1H-quinoxalin-2-one?
The InChIKey is HZQVJUPKLWPKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-16(2)14(22)19-11-6-3-4-7-12(11)20(16)13(21)10-23-15-17-8-5-9-18-15/h3-9H,10H2,1-2H3,(H,19,22).
What are the key properties of 3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylacetyl)-1H-quinoxalin-2-one?
3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylacetyl)-1H-quinoxalin-2-one has a molecular weight of 328.40 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylacetyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 2534664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).