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

C20H18N4O2S — CID 4826762

IUPAC3,3-dimethyl-4-(2-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1ncnc2ccccc12
InChIInChI=1S/C20H18N4O2S/c1-20(2)19(26)23-15-9-5-6-10-16(15)24(20)17(25)11-27-18-13-7-3-4-8-14(13)21-12-22-18/h3-10,12H,11H2,1-2H3,(H,23,26)
InChIKeyHNWONQUEZSLMEU-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.49
Rot. Bonds3

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

3,3-dimethyl-4-(2-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one (PubChem CID 4826762) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 3,3-dimethyl-4-(2-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-(2-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one
PubChem CID4826762
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name3,3-dimethyl-4-(2-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1ncnc2ccccc12
InChIInChI=1S/C20H18N4O2S/c1-20(2)19(26)23-15-9-5-6-10-16(15)24(20)17(25)11-27-18-13-7-3-4-8-14(13)21-12-22-18/h3-10,12H,11H2,1-2H3,(H,23,26)
InChIKeyHNWONQUEZSLMEU-UHFFFAOYSA-N
XLogP3.49
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.49
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-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-(2-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one (CID 4826762) is 3,3-dimethyl-4-(2-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-(2-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-(2-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one is CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1ncnc2ccccc12.
What is the InChIKey of 3,3-dimethyl-4-(2-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one?
The InChIKey is HNWONQUEZSLMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-20(2)19(26)23-15-9-5-6-10-16(15)24(20)17(25)11-27-18-13-7-3-4-8-14(13)21-12-22-18/h3-10,12H,11H2,1-2H3,(H,23,26).
What are the key properties of 3,3-dimethyl-4-(2-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one?
3,3-dimethyl-4-(2-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one has a molecular weight of 378.46 g/mol, XLogP of 3.49, 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-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 4826762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).