7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H16N3O4S+ — CID 14138076

About 7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 14138076) has the molecular formula C14H16N3O4S+ and a molecular weight of 322.37 g/mol. Its IUPAC name is 7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 14138076
• Molecular Formula: C14H16N3O4S+
• Molecular Weight: 322.37 g/mol
• Exact Mass: 322.09
• IUPAC Name: 7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COc1cc[n+](CC2=C(C(=O)O)N3C(=O)C(N)C3SC2)cc1
• InChI: InChI=1S/C14H15N3O4S/c1-21-9-2-4-16(5-3-9)6-8-7-22-13-10(15)12(18)17(13)11(8)14(19)20/h2-5,10,13H,6-7,15H2,1H3/p+1
• InChIKey: LFCUWZCPAKFFFC-UHFFFAOYSA-O
• XLogP: -0.44
• TPSA: 96.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.37
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 14138076) is 7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1cc[n+](CC2=C(C(=O)O)N3C(=O)C(N)C3SC2)cc1.

What is the InChIKey of 7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LFCUWZCPAKFFFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15N3O4S/c1-21-9-2-4-16(5-3-9)6-8-7-22-13-10(15)12(18)17(13)11(8)14(19)20/h2-5,10,13H,6-7,15H2,1H3/p+1.

What are the key properties of 7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 322.37 g/mol, XLogP of -0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 14138076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).