4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one

C20H16N2O3S — CID 27245806

IUPAC4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)CSc3ccc4ccccc4n3)cc21
InChIInChI=1S/C20H16N2O3S/c1-22-16-10-14(6-8-18(16)25-11-20(22)24)17(23)12-26-19-9-7-13-4-2-3-5-15(13)21-19/h2-10H,11-12H2,1H3
InChIKeyBRQUWAJDDFGUCU-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.57
Rot. Bonds4

About 4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one

4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one (PubChem CID 27245806) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one
PubChem CID27245806
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)CSc3ccc4ccccc4n3)cc21
InChIInChI=1S/C20H16N2O3S/c1-22-16-10-14(6-8-18(16)25-11-20(22)24)17(23)12-26-19-9-7-13-4-2-3-5-15(13)21-19/h2-10H,11-12H2,1H3
InChIKeyBRQUWAJDDFGUCU-UHFFFAOYSA-N
XLogP3.57
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one (CID 27245806) is 4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C(=O)CSc3ccc4ccccc4n3)cc21.
What is the InChIKey of 4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one?
The InChIKey is BRQUWAJDDFGUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-22-16-10-14(6-8-18(16)25-11-20(22)24)17(23)12-26-19-9-7-13-4-2-3-5-15(13)21-19/h2-10H,11-12H2,1H3.
What are the key properties of 4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one?
4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one has a molecular weight of 364.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 27245806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).