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

C22H36N2O2S — CID 10222144

IUPAC2-(hexadecylamino)thieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCCCCCCCCCNc1nc2sccc2c(=O)o1
InChIInChI=1S/C22H36N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-22-24-20-19(16-18-27-20)21(25)26-22/h16,18H,2-15,17H2,1H3,(H,23,24)
InChIKeyVDZNJJGFMIAHTN-UHFFFAOYSA-N
MW392.61 g/mol
LogP7.14
Rot. Bonds16

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

2-(hexadecylamino)thieno[2,3-d][1,3]oxazin-4-one (PubChem CID 10222144) has the molecular formula C22H36N2O2S and a molecular weight of 392.61 g/mol. Its IUPAC name is 2-(hexadecylamino)thieno[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-(hexadecylamino)thieno[2,3-d][1,3]oxazin-4-one
PubChem CID10222144
Molecular FormulaC22H36N2O2S
Molecular Weight392.61 g/mol
Exact Mass392.25
IUPAC Name2-(hexadecylamino)thieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCCCCCCCCCNc1nc2sccc2c(=O)o1
InChIInChI=1S/C22H36N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-22-24-20-19(16-18-27-20)21(25)26-22/h16,18H,2-15,17H2,1H3,(H,23,24)
InChIKeyVDZNJJGFMIAHTN-UHFFFAOYSA-N
XLogP7.14
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.61
LogP ≤ 57.14
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)thieno[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-(hexadecylamino)thieno[2,3-d][1,3]oxazin-4-one (CID 10222144) is 2-(hexadecylamino)thieno[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-(hexadecylamino)thieno[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-(hexadecylamino)thieno[2,3-d][1,3]oxazin-4-one is CCCCCCCCCCCCCCCCNc1nc2sccc2c(=O)o1.
What is the InChIKey of 2-(hexadecylamino)thieno[2,3-d][1,3]oxazin-4-one?
The InChIKey is VDZNJJGFMIAHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-22-24-20-19(16-18-27-20)21(25)26-22/h16,18H,2-15,17H2,1H3,(H,23,24).
What are the key properties of 2-(hexadecylamino)thieno[2,3-d][1,3]oxazin-4-one?
2-(hexadecylamino)thieno[2,3-d][1,3]oxazin-4-one has a molecular weight of 392.61 g/mol, XLogP of 7.14, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecylamino)thieno[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 10222144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).