2-thia-5-azabicyclo[10.2.1]pentadecane-7,11,13,15-tetrone

C13H17NO4S — CID 58862623

IUPAC2-thia-5-azabicyclo[10.2.1]pentadecane-7,11,13,15-tetrone
SMILESO=C1CCCC(=O)C2C(=O)CC(SCCNC1)C2=O
InChIInChI=1S/C13H17NO4S/c15-8-2-1-3-9(16)12-10(17)6-11(13(12)18)19-5-4-14-7-8/h11-12,14H,1-7H2
InChIKeyFHBZLASLJYAJGU-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.16
Rot. Bonds

About 2-thia-5-azabicyclo[10.2.1]pentadecane-7,11,13,15-tetrone

2-thia-5-azabicyclo[10.2.1]pentadecane-7,11,13,15-tetrone (PubChem CID 58862623) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-thia-5-azabicyclo[10.2.1]pentadecane-7,11,13,15-tetrone.

Molecular Properties

Compound Name2-thia-5-azabicyclo[10.2.1]pentadecane-7,11,13,15-tetrone
PubChem CID58862623
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-thia-5-azabicyclo[10.2.1]pentadecane-7,11,13,15-tetrone
SMILESO=C1CCCC(=O)C2C(=O)CC(SCCNC1)C2=O
InChIInChI=1S/C13H17NO4S/c15-8-2-1-3-9(16)12-10(17)6-11(13(12)18)19-5-4-14-7-8/h11-12,14H,1-7H2
InChIKeyFHBZLASLJYAJGU-UHFFFAOYSA-N
XLogP0.16
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-thia-5-azabicyclo[10.2.1]pentadecane-7,11,13,15-tetrone?
The IUPAC name of 2-thia-5-azabicyclo[10.2.1]pentadecane-7,11,13,15-tetrone (CID 58862623) is 2-thia-5-azabicyclo[10.2.1]pentadecane-7,11,13,15-tetrone.
What is the SMILES notation for 2-thia-5-azabicyclo[10.2.1]pentadecane-7,11,13,15-tetrone?
The canonical SMILES for 2-thia-5-azabicyclo[10.2.1]pentadecane-7,11,13,15-tetrone is O=C1CCCC(=O)C2C(=O)CC(SCCNC1)C2=O.
What is the InChIKey of 2-thia-5-azabicyclo[10.2.1]pentadecane-7,11,13,15-tetrone?
The InChIKey is FHBZLASLJYAJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-8-2-1-3-9(16)12-10(17)6-11(13(12)18)19-5-4-14-7-8/h11-12,14H,1-7H2.
What are the key properties of 2-thia-5-azabicyclo[10.2.1]pentadecane-7,11,13,15-tetrone?
2-thia-5-azabicyclo[10.2.1]pentadecane-7,11,13,15-tetrone has a molecular weight of 283.35 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thia-5-azabicyclo[10.2.1]pentadecane-7,11,13,15-tetrone is sourced from PubChem (CID 58862623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).