4-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one

C17H18N4O2S — CID 2161841

IUPAC4-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
SMILESCc1nc(SCC(=O)N2CC(=O)Nc3ccccc32)nc(C)c1C
InChIInChI=1S/C17H18N4O2S/c1-10-11(2)18-17(19-12(10)3)24-9-16(23)21-8-15(22)20-13-6-4-5-7-14(13)21/h4-7H,8-9H2,1-3H3,(H,20,22)
InChIKeyXDOBGUVSBRJTKZ-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.48
Rot. Bonds3

About 4-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one

4-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 2161841) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID2161841
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name4-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
SMILESCc1nc(SCC(=O)N2CC(=O)Nc3ccccc32)nc(C)c1C
InChIInChI=1S/C17H18N4O2S/c1-10-11(2)18-17(19-12(10)3)24-9-16(23)21-8-15(22)20-13-6-4-5-7-14(13)21/h4-7H,8-9H2,1-3H3,(H,20,22)
InChIKeyXDOBGUVSBRJTKZ-UHFFFAOYSA-N
XLogP2.48
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one (CID 2161841) is 4-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one is Cc1nc(SCC(=O)N2CC(=O)Nc3ccccc32)nc(C)c1C.
What is the InChIKey of 4-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is XDOBGUVSBRJTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-10-11(2)18-17(19-12(10)3)24-9-16(23)21-8-15(22)20-13-6-4-5-7-14(13)21/h4-7H,8-9H2,1-3H3,(H,20,22).
What are the key properties of 4-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 342.42 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 2161841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).