prop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C9H9NO3S — CID 140978861

IUPACprop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=CSC2C(=O)CN12
InChIInChI=1S/C9H9NO3S/c1-2-3-13-9(12)6-5-14-8-7(11)4-10(6)8/h2,5,8H,1,3-4H2
InChIKeySEBLZXGRMFFGBQ-UHFFFAOYSA-N
MW211.24 g/mol
LogP0.51
Rot. Bonds3

About prop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 140978861) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is prop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID140978861
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Nameprop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=CSC2C(=O)CN12
InChIInChI=1S/C9H9NO3S/c1-2-3-13-9(12)6-5-14-8-7(11)4-10(6)8/h2,5,8H,1,3-4H2
InChIKeySEBLZXGRMFFGBQ-UHFFFAOYSA-N
XLogP0.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54405156
prop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10827922
prop-2-enyl (5S,6S)-6-[(1R)-1-(methoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10685539
prop-2-enyl 2-oxopyrrolidine-3-carboxylate
CID 70598263
1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate
CID 67700062
prop-2-enyl 3-oxooxetane-2-carboxylate
CID 175402540
prop-2-enyl (5S,6S)-6-[1-(3,4-dihydroxybenzoyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 102002487
prop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
CID 174346682
prop-2-enyl 2-(4-oxoazetidin-2-yl)sulfanylacetate
CID 18781965
prop-2-enyl 2,3-dihydrothiophene-2-carboxylate
CID 67174971
2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 70508828
prop-2-enyl 2,3,4,5,6-pentafluorobenzoate
CID 606766

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 140978861) is prop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=CSC2C(=O)CN12.
What is the InChIKey of prop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is SEBLZXGRMFFGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-2-3-13-9(12)6-5-14-8-7(11)4-10(6)8/h2,5,8H,1,3-4H2.
What are the key properties of prop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 211.24 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 140978861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).