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

C18H19BrN2O7S2 — CID 70543291

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

(6R,7R)-3-(acetyloxymethyl)-7-(2-bromoethoxy)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70543291) has the molecular formula C18H19BrN2O7S2 and a molecular weight of 519.40 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-(2-bromoethoxy)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-(2-bromoethoxy)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70543291
• Molecular Formula: C18H19BrN2O7S2
• Molecular Weight: 519.40 g/mol
• Exact Mass: 517.98
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-(2-bromoethoxy)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@](NC(=O)Cc3cccs3)(OCCBr)[C@H]2SC1
• InChI: InChI=1S/C18H19BrN2O7S2/c1-10(22)27-8-11-9-30-17-18(28-5-4-19,16(26)21(17)14(11)15(24)25)20-13(23)7-12-3-2-6-29-12/h2-3,6,17H,4-5,7-9H2,1H3,(H,20,23)(H,24,25)/t17-,18-/m1/s1
• InChIKey: JXBNOUGOKFZETM-QZTJIDSGSA-N
• XLogP: 1.33
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-(2-bromoethoxy)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70543291) is (6R,7R)-3-(acetyloxymethyl)-7-(2-bromoethoxy)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-(2-bromoethoxy)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@](NC(=O)Cc3cccs3)(OCCBr)[C@H]2SC1.

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

The InChIKey is JXBNOUGOKFZETM-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H19BrN2O7S2/c1-10(22)27-8-11-9-30-17-18(28-5-4-19,16(26)21(17)14(11)15(24)25)20-13(23)7-12-3-2-6-29-12/h2-3,6,17H,4-5,7-9H2,1H3,(H,20,23)(H,24,25)/t17-,18-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-7-(2-bromoethoxy)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 519.40 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-(2-bromoethoxy)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70543291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).