prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C9H9NO3S — CID 54405156

IUPACprop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=CS[C@H]2CC(=O)N12
InChIInChI=1S/C9H9NO3S/c1-2-3-13-9(12)6-5-14-8-4-7(11)10(6)8/h2,5,8H,1,3-4H2/t8-/m0/s1
InChIKeyVQEGCPYQAZFYFA-QMMMGPOBSA-N
MW211.24 g/mol
LogP0.86
Rot. Bonds3

About prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 54405156) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID54405156
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Nameprop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=CS[C@H]2CC(=O)N12
InChIInChI=1S/C9H9NO3S/c1-2-3-13-9(12)6-5-14-8-4-7(11)10(6)8/h2,5,8H,1,3-4H2/t8-/m0/s1
InChIKeyVQEGCPYQAZFYFA-QMMMGPOBSA-N
XLogP0.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 54405156) is prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=CS[C@H]2CC(=O)N12.
What is the InChIKey of prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is VQEGCPYQAZFYFA-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-2-3-13-9(12)6-5-14-8-4-7(11)10(6)8/h2,5,8H,1,3-4H2/t8-/m0/s1.
What are the key properties of prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 211.24 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 54405156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).