(6R)-4-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

C9H9NO3S — CID 70435124

IUPAC(6R)-4-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESC=CC1S[C@@H]2CC(=O)N2C=C1C(=O)O
InChIInChI=1S/C9H9NO3S/c1-2-6-5(9(12)13)4-10-7(11)3-8(10)14-6/h2,4,6,8H,1,3H2,(H,12,13)/t6?,8-/m1/s1
InChIKeyAOKMLEWIGSJEAX-QFSRMBNQSA-N
MW211.24 g/mol
LogP0.81
Rot. Bonds2

About (6R)-4-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

(6R)-4-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 70435124) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is (6R)-4-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
PubChem CID70435124
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name(6R)-4-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESC=CC1S[C@@H]2CC(=O)N2C=C1C(=O)O
InChIInChI=1S/C9H9NO3S/c1-2-6-5(9(12)13)4-10-7(11)3-8(10)14-6/h2,4,6,8H,1,3H2,(H,12,13)/t6?,8-/m1/s1
InChIKeyAOKMLEWIGSJEAX-QFSRMBNQSA-N
XLogP0.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6R)-4-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-4-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The IUPAC name of (6R)-4-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 70435124) is (6R)-4-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.
What is the SMILES notation for (6R)-4-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The canonical SMILES for (6R)-4-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is C=CC1S[C@@H]2CC(=O)N2C=C1C(=O)O.
What is the InChIKey of (6R)-4-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The InChIKey is AOKMLEWIGSJEAX-QFSRMBNQSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-2-6-5(9(12)13)4-10-7(11)3-8(10)14-6/h2,4,6,8H,1,3H2,(H,12,13)/t6?,8-/m1/s1.
What are the key properties of (6R)-4-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
(6R)-4-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 211.24 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 70435124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).