7-methoxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one

C13H15NO2S — CID 10610635

IUPAC7-methoxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESCOC1C(=O)N2CCCSC12c1ccccc1
InChIInChI=1S/C13H15NO2S/c1-16-11-12(15)14-8-5-9-17-13(11,14)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3
InChIKeyIBMJDTIWLWUHQO-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.83
Rot. Bonds2

About 7-methoxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one

7-methoxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 10610635) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 7-methoxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name7-methoxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
PubChem CID10610635
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name7-methoxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESCOC1C(=O)N2CCCSC12c1ccccc1
InChIInChI=1S/C13H15NO2S/c1-16-11-12(15)14-8-5-9-17-13(11,14)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3
InChIKeyIBMJDTIWLWUHQO-UHFFFAOYSA-N
XLogP1.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of 7-methoxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one (CID 10610635) is 7-methoxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for 7-methoxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for 7-methoxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one is COC1C(=O)N2CCCSC12c1ccccc1.
What is the InChIKey of 7-methoxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is IBMJDTIWLWUHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-16-11-12(15)14-8-5-9-17-13(11,14)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3.
What are the key properties of 7-methoxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
7-methoxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 249.33 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 10610635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).