3-[(2,6-dimethylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H24N3O4S+ — CID 131879999

About 3-[(2,6-dimethylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[(2,6-dimethylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131879999) has the molecular formula C23H24N3O4S+ and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[(2,6-dimethylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2,6-dimethylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131879999
• Molecular Formula: C23H24N3O4S+
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.15
• IUPAC Name: 3-[(2,6-dimethylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1cccc(C)[n+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1
• InChI: InChI=1S/C23H23N3O4S/c1-14-7-6-8-15(2)25(14)12-17-13-31-22-19(21(28)26(22)20(17)23(29)30)24-18(27)11-16-9-4-3-5-10-16/h3-10,19,22H,11-13H2,1-2H3,(H-,24,27,29,30)/p+1
• InChIKey: ZFWQXSNPNFGDJC-UHFFFAOYSA-O
• XLogP: 1.57
• TPSA: 90.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[(2,6-dimethylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131879999) is 3-[(2,6-dimethylpyridin-1-ium-1-yl)methyl]-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-[(2,6-dimethylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[(2,6-dimethylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cccc(C)[n+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1.

What is the InChIKey of 3-[(2,6-dimethylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZFWQXSNPNFGDJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N3O4S/c1-14-7-6-8-15(2)25(14)12-17-13-31-22-19(21(28)26(22)20(17)23(29)30)24-18(27)11-16-9-4-3-5-10-16/h3-10,19,22H,11-13H2,1-2H3,(H-,24,27,29,30)/p+1.

What are the key properties of 3-[(2,6-dimethylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[(2,6-dimethylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 438.53 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,6-dimethylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131879999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).