3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H16N2O4S — CID 2957802

IUPAC3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1
InChIInChI=1S/C17H16N2O4S/c1-2-11-9-24-16-13(15(21)19(16)14(11)17(22)23)18-12(20)8-10-6-4-3-5-7-10/h2-7,13,16H,1,8-9H2,(H,18,20)(H,22,23)
InChIKeyAGAOMWQWVIJILM-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.15
Rot. Bonds5

About 3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 2957802) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID2957802
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1
InChIInChI=1S/C17H16N2O4S/c1-2-11-9-24-16-13(15(21)19(16)14(11)17(22)23)18-12(20)8-10-6-4-3-5-7-10/h2-7,13,16H,1,8-9H2,(H,18,20)(H,22,23)
InChIKeyAGAOMWQWVIJILM-UHFFFAOYSA-N
XLogP1.15
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 2957802) is 3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1.
What is the InChIKey of 3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is AGAOMWQWVIJILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-2-11-9-24-16-13(15(21)19(16)14(11)17(22)23)18-12(20)8-10-6-4-3-5-7-10/h2-7,13,16H,1,8-9H2,(H,18,20)(H,22,23).
What are the key properties of 3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 344.39 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 2957802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).