(6R,7R)-7-amino-8-oxo-3-[(E)-2-(oxolan-3-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H16N2O4S2 — CID 139625105

About (6R,7R)-7-amino-8-oxo-3-[(E)-2-(oxolan-3-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-8-oxo-3-[(E)-2-(oxolan-3-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139625105) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (6R,7R)-7-amino-8-oxo-3-[(E)-2-(oxolan-3-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-8-oxo-3-[(E)-2-(oxolan-3-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139625105
• Molecular Formula: C13H16N2O4S2
• Molecular Weight: 328.42 g/mol
• Exact Mass: 328.06
• IUPAC Name: (6R,7R)-7-amino-8-oxo-3-[(E)-2-(oxolan-3-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/SC3CCOC3)CS[C@H]12
• InChI: InChI=1S/C13H16N2O4S2/c14-9-11(16)15-10(13(17)18)7(6-21-12(9)15)2-4-20-8-1-3-19-5-8/h2,4,8-9,12H,1,3,5-6,14H2,(H,17,18)/b4-2+/t8?,9-,12-/m1/s1
• InChIKey: GUQLUQIXSOJIER-HFXSBKMWSA-N
• XLogP: 0.60
• TPSA: 92.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.42
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-8-oxo-3-[(E)-2-(oxolan-3-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-amino-8-oxo-3-[(E)-2-(oxolan-3-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139625105) is (6R,7R)-7-amino-8-oxo-3-[(E)-2-(oxolan-3-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-amino-8-oxo-3-[(E)-2-(oxolan-3-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-amino-8-oxo-3-[(E)-2-(oxolan-3-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/SC3CCOC3)CS[C@H]12.

What is the InChIKey of (6R,7R)-7-amino-8-oxo-3-[(E)-2-(oxolan-3-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GUQLUQIXSOJIER-HFXSBKMWSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c14-9-11(16)15-10(13(17)18)7(6-21-12(9)15)2-4-20-8-1-3-19-5-8/h2,4,8-9,12H,1,3,5-6,14H2,(H,17,18)/b4-2+/t8?,9-,12-/m1/s1.

What are the key properties of (6R,7R)-7-amino-8-oxo-3-[(E)-2-(oxolan-3-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-amino-8-oxo-3-[(E)-2-(oxolan-3-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 328.42 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-8-oxo-3-[(E)-2-(oxolan-3-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139625105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).