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

C17H17N3O5S2 — CID 22812075

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

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-3-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22812075) has the molecular formula C17H17N3O5S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-3-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-3-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22812075
• Molecular Formula: C17H17N3O5S2
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.06
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-3-ylethanethioyl)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@@H](NC(=S)Cc3cccnc3)[C@H]2SC1
• InChI: InChI=1S/C17H17N3O5S2/c1-9(21)25-7-11-8-27-16-13(15(22)20(16)14(11)17(23)24)19-12(26)5-10-3-2-4-18-6-10/h2-4,6,13,16H,5,7-8H2,1H3,(H,19,26)(H,23,24)/t13-,16-/m1/s1
• InChIKey: GZXCKLVVPOXMGW-CZUORRHYSA-N
• XLogP: 0.73
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-3-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22812075) is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-3-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-3-ylethanethioyl)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@@H](NC(=S)Cc3cccnc3)[C@H]2SC1.

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

The InChIKey is GZXCKLVVPOXMGW-CZUORRHYSA-N. The full InChI is InChI=1S/C17H17N3O5S2/c1-9(21)25-7-11-8-27-16-13(15(22)20(16)14(11)17(23)24)19-12(26)5-10-3-2-4-18-6-10/h2-4,6,13,16H,5,7-8H2,1H3,(H,19,26)(H,23,24)/t13-,16-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-3-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-3-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22812075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).