4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one

C22H20N2O3S — CID 27262278

IUPAC4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(C(=O)CSc3cc(C)c4ccccc4n3)cc21
InChIInChI=1S/C22H20N2O3S/c1-3-24-18-11-15(8-9-20(18)27-12-22(24)26)19(25)13-28-21-10-14(2)16-6-4-5-7-17(16)23-21/h4-11H,3,12-13H2,1-2H3
InChIKeyMUHLOIORKSSIOO-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.26
Rot. Bonds5

About 4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one

4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one (PubChem CID 27262278) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one
PubChem CID27262278
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(C(=O)CSc3cc(C)c4ccccc4n3)cc21
InChIInChI=1S/C22H20N2O3S/c1-3-24-18-11-15(8-9-20(18)27-12-22(24)26)19(25)13-28-21-10-14(2)16-6-4-5-7-17(16)23-21/h4-11H,3,12-13H2,1-2H3
InChIKeyMUHLOIORKSSIOO-UHFFFAOYSA-N
XLogP4.26
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one (CID 27262278) is 4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one is CCN1C(=O)COc2ccc(C(=O)CSc3cc(C)c4ccccc4n3)cc21.
What is the InChIKey of 4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one?
The InChIKey is MUHLOIORKSSIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-3-24-18-11-15(8-9-20(18)27-12-22(24)26)19(25)13-28-21-10-14(2)16-6-4-5-7-17(16)23-21/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one?
4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one has a molecular weight of 392.48 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 27262278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).