2-(12-nitrododecylamino)thieno[2,3-d][1,3]oxazin-4-one

C18H27N3O4S — CID 10110397

IUPAC2-(12-nitrododecylamino)thieno[2,3-d][1,3]oxazin-4-one
SMILESO=c1oc(NCCCCCCCCCCCC[N+](=O)[O-])nc2sccc12
InChIInChI=1S/C18H27N3O4S/c22-17-15-11-14-26-16(15)20-18(25-17)19-12-9-7-5-3-1-2-4-6-8-10-13-21(23)24/h11,14H,1-10,12-13H2,(H,19,20)
InChIKeyIAOPSFPJLMCAKM-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.84
Rot. Bonds14

About 2-(12-nitrododecylamino)thieno[2,3-d][1,3]oxazin-4-one

2-(12-nitrododecylamino)thieno[2,3-d][1,3]oxazin-4-one (PubChem CID 10110397) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-(12-nitrododecylamino)thieno[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-(12-nitrododecylamino)thieno[2,3-d][1,3]oxazin-4-one
PubChem CID10110397
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name2-(12-nitrododecylamino)thieno[2,3-d][1,3]oxazin-4-one
SMILESO=c1oc(NCCCCCCCCCCCC[N+](=O)[O-])nc2sccc12
InChIInChI=1S/C18H27N3O4S/c22-17-15-11-14-26-16(15)20-18(25-17)19-12-9-7-5-3-1-2-4-6-8-10-13-21(23)24/h11,14H,1-10,12-13H2,(H,19,20)
InChIKeyIAOPSFPJLMCAKM-UHFFFAOYSA-N
XLogP4.84
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(12-nitrododecylamino)thieno[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-(12-nitrododecylamino)thieno[2,3-d][1,3]oxazin-4-one (CID 10110397) is 2-(12-nitrododecylamino)thieno[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-(12-nitrododecylamino)thieno[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-(12-nitrododecylamino)thieno[2,3-d][1,3]oxazin-4-one is O=c1oc(NCCCCCCCCCCCC[N+](=O)[O-])nc2sccc12.
What is the InChIKey of 2-(12-nitrododecylamino)thieno[2,3-d][1,3]oxazin-4-one?
The InChIKey is IAOPSFPJLMCAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c22-17-15-11-14-26-16(15)20-18(25-17)19-12-9-7-5-3-1-2-4-6-8-10-13-21(23)24/h11,14H,1-10,12-13H2,(H,19,20).
What are the key properties of 2-(12-nitrododecylamino)thieno[2,3-d][1,3]oxazin-4-one?
2-(12-nitrododecylamino)thieno[2,3-d][1,3]oxazin-4-one has a molecular weight of 381.50 g/mol, XLogP of 4.84, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-nitrododecylamino)thieno[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 10110397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).