1-[[(6R)-7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid

C20H20N3O4S3+ — CID 70604423

About 1-[[(6R)-7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid

1-[[(6R)-7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid (PubChem CID 70604423) has the molecular formula C20H20N3O4S3+ and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-[[(6R)-7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(6R)-7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
• PubChem CID: 70604423
• Molecular Formula: C20H20N3O4S3+
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.06
• IUPAC Name: 1-[[(6R)-7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
• SMILES: CSC(C(=O)NC1C(=O)N2C=C(C[n+]3ccc(C(=O)O)cc3)CS[C@H]12)c1cccs1
• InChI: InChI=1S/C20H19N3O4S3/c1-28-16(14-3-2-8-29-14)17(24)21-15-18(25)23-10-12(11-30-19(15)23)9-22-6-4-13(5-7-22)20(26)27/h2-8,10,15-16,19H,9,11H2,1H3,(H-,21,24,26,27)/p+1/t15?,16?,19-/m1/s1
• InChIKey: RALMEFAALSNRSW-LADRWXRNSA-O
• XLogP: 2.12
• TPSA: 90.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(6R)-7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?

The IUPAC name of 1-[[(6R)-7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid (CID 70604423) is 1-[[(6R)-7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid.

What is the SMILES notation for 1-[[(6R)-7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?

The canonical SMILES for 1-[[(6R)-7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid is CSC(C(=O)NC1C(=O)N2C=C(C[n+]3ccc(C(=O)O)cc3)CS[C@H]12)c1cccs1.

What is the InChIKey of 1-[[(6R)-7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?

The InChIKey is RALMEFAALSNRSW-LADRWXRNSA-O. The full InChI is InChI=1S/C20H19N3O4S3/c1-28-16(14-3-2-8-29-14)17(24)21-15-18(25)23-10-12(11-30-19(15)23)9-22-6-4-13(5-7-22)20(26)27/h2-8,10,15-16,19H,9,11H2,1H3,(H-,21,24,26,27)/p+1/t15?,16?,19-/m1/s1.

What are the key properties of 1-[[(6R)-7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?

1-[[(6R)-7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid has a molecular weight of 462.60 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(6R)-7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid is sourced from PubChem (CID 70604423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).