(6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

C20H16N2O5S2 — CID 70636277

About (6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

(6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (PubChem CID 70636277) has the molecular formula C20H16N2O5S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is (6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
• PubChem CID: 70636277
• Molecular Formula: C20H16N2O5S2
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.05
• IUPAC Name: (6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
• SMILES: O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)C(C(=O)c3ccccc3)=CS[C@H]12
• InChI: InChI=1S/C20H16N2O5S2/c23-14(9-12-7-4-8-28-12)21-15-18(25)22-16(20(26)27)13(10-29-19(15)22)17(24)11-5-2-1-3-6-11/h1-8,10,15-16,19H,9H2,(H,21,23)(H,26,27)/t15?,16?,19-/m1/s1
• InChIKey: GIWKJZDORVCLSW-LADRWXRNSA-N
• XLogP: 1.91
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (CID 70636277) is (6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)C(C(=O)c3ccccc3)=CS[C@H]12.

What is the InChIKey of (6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?

The InChIKey is GIWKJZDORVCLSW-LADRWXRNSA-N. The full InChI is InChI=1S/C20H16N2O5S2/c23-14(9-12-7-4-8-28-12)21-15-18(25)22-16(20(26)27)13(10-29-19(15)22)17(24)11-5-2-1-3-6-11/h1-8,10,15-16,19H,9H2,(H,21,23)(H,26,27)/t15?,16?,19-/m1/s1.

What are the key properties of (6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?

(6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is sourced from PubChem (CID 70636277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).