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

C18H28N2O2S — CID 10131872

IUPAC2-(dodecylamino)thieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCCCCCNc1nc2sccc2c(=O)o1
InChIInChI=1S/C18H28N2O2S/c1-2-3-4-5-6-7-8-9-10-11-13-19-18-20-16-15(12-14-23-16)17(21)22-18/h12,14H,2-11,13H2,1H3,(H,19,20)
InChIKeyRMBOMTMSFYAKDC-UHFFFAOYSA-N
MW336.50 g/mol
LogP5.58
Rot. Bonds12

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

2-(dodecylamino)thieno[2,3-d][1,3]oxazin-4-one (PubChem CID 10131872) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 2-(dodecylamino)thieno[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-(dodecylamino)thieno[2,3-d][1,3]oxazin-4-one
PubChem CID10131872
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name2-(dodecylamino)thieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCCCCCNc1nc2sccc2c(=O)o1
InChIInChI=1S/C18H28N2O2S/c1-2-3-4-5-6-7-8-9-10-11-13-19-18-20-16-15(12-14-23-16)17(21)22-18/h12,14H,2-11,13H2,1H3,(H,19,20)
InChIKeyRMBOMTMSFYAKDC-UHFFFAOYSA-N
XLogP5.58
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.50
LogP ≤ 55.58
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-(dodecylamino)thieno[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-(dodecylamino)thieno[2,3-d][1,3]oxazin-4-one (CID 10131872) is 2-(dodecylamino)thieno[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-(dodecylamino)thieno[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-(dodecylamino)thieno[2,3-d][1,3]oxazin-4-one is CCCCCCCCCCCCNc1nc2sccc2c(=O)o1.
What is the InChIKey of 2-(dodecylamino)thieno[2,3-d][1,3]oxazin-4-one?
The InChIKey is RMBOMTMSFYAKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-2-3-4-5-6-7-8-9-10-11-13-19-18-20-16-15(12-14-23-16)17(21)22-18/h12,14H,2-11,13H2,1H3,(H,19,20).
What are the key properties of 2-(dodecylamino)thieno[2,3-d][1,3]oxazin-4-one?
2-(dodecylamino)thieno[2,3-d][1,3]oxazin-4-one has a molecular weight of 336.50 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecylamino)thieno[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 10131872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).