2-(hexadecylamino)-6-methylthieno[2,3-d][1,3]oxazin-4-one

C23H38N2O2S — CID 10201408

IUPAC2-(hexadecylamino)-6-methylthieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCCCCCCCCCNc1nc2sc(C)cc2c(=O)o1
InChIInChI=1S/C23H38N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-23-25-21-20(22(26)27-23)18-19(2)28-21/h18H,3-17H2,1-2H3,(H,24,25)
InChIKeyDRTKZRKWNIZDSE-UHFFFAOYSA-N
MW406.64 g/mol
LogP7.45
Rot. Bonds16

About 2-(hexadecylamino)-6-methylthieno[2,3-d][1,3]oxazin-4-one

2-(hexadecylamino)-6-methylthieno[2,3-d][1,3]oxazin-4-one (PubChem CID 10201408) has the molecular formula C23H38N2O2S and a molecular weight of 406.64 g/mol. Its IUPAC name is 2-(hexadecylamino)-6-methylthieno[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-(hexadecylamino)-6-methylthieno[2,3-d][1,3]oxazin-4-one
PubChem CID10201408
Molecular FormulaC23H38N2O2S
Molecular Weight406.64 g/mol
Exact Mass406.27
IUPAC Name2-(hexadecylamino)-6-methylthieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCCCCCCCCCNc1nc2sc(C)cc2c(=O)o1
InChIInChI=1S/C23H38N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-23-25-21-20(22(26)27-23)18-19(2)28-21/h18H,3-17H2,1-2H3,(H,24,25)
InChIKeyDRTKZRKWNIZDSE-UHFFFAOYSA-N
XLogP7.45
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hexadecylamino)-6-methylthieno[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-(hexadecylamino)-6-methylthieno[2,3-d][1,3]oxazin-4-one (CID 10201408) is 2-(hexadecylamino)-6-methylthieno[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-(hexadecylamino)-6-methylthieno[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-(hexadecylamino)-6-methylthieno[2,3-d][1,3]oxazin-4-one is CCCCCCCCCCCCCCCCNc1nc2sc(C)cc2c(=O)o1.
What is the InChIKey of 2-(hexadecylamino)-6-methylthieno[2,3-d][1,3]oxazin-4-one?
The InChIKey is DRTKZRKWNIZDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-23-25-21-20(22(26)27-23)18-19(2)28-21/h18H,3-17H2,1-2H3,(H,24,25).
What are the key properties of 2-(hexadecylamino)-6-methylthieno[2,3-d][1,3]oxazin-4-one?
2-(hexadecylamino)-6-methylthieno[2,3-d][1,3]oxazin-4-one has a molecular weight of 406.64 g/mol, XLogP of 7.45, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecylamino)-6-methylthieno[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 10201408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).