sodium [(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-methoxyphosphinate

C16H18N2NaO7PS2 — CID 88819579

About sodium [(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-methoxyphosphinate

sodium [(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-methoxyphosphinate (PubChem CID 88819579) has the molecular formula C16H18N2NaO7PS2 and a molecular weight of 468.43 g/mol. Its IUPAC name is sodium [(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-methoxyphosphinate.

Molecular Properties

• Compound Name: sodium [(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-methoxyphosphinate
• PubChem CID: 88819579
• Molecular Formula: C16H18N2NaO7PS2
• Molecular Weight: 468.43 g/mol
• Exact Mass: 468.02
• IUPAC Name: sodium [(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-methoxyphosphinate
• SMILES: COP(=O)([O-])C1=C(COC(C)=O)CS[C@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12.[Na+]
• InChI: InChI=1S/C16H19N2O7PS2.Na/c1-9(19)25-7-10-8-28-16-13(17-12(20)6-11-4-3-5-27-11)14(21)18(16)15(10)26(22,23)24-2;/h3-5,13,16H,6-8H2,1-2H3,(H,17,20)(H,22,23);/q;+1/p-1/t13-,16+;/m1./s1
• InChIKey: IEHKADSYBLVJSR-CACIRBSMSA-M
• XLogP: -2.33
• TPSA: 125.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.43
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-methoxyphosphinate?

The IUPAC name of sodium [(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-methoxyphosphinate (CID 88819579) is sodium [(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-methoxyphosphinate.

What is the SMILES notation for sodium [(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-methoxyphosphinate?

The canonical SMILES for sodium [(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-methoxyphosphinate is COP(=O)([O-])C1=C(COC(C)=O)CS[C@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12.[Na+].

What is the InChIKey of sodium [(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-methoxyphosphinate?

The InChIKey is IEHKADSYBLVJSR-CACIRBSMSA-M. The full InChI is InChI=1S/C16H19N2O7PS2.Na/c1-9(19)25-7-10-8-28-16-13(17-12(20)6-11-4-3-5-27-11)14(21)18(16)15(10)26(22,23)24-2;/h3-5,13,16H,6-8H2,1-2H3,(H,17,20)(H,22,23);/q;+1/p-1/t13-,16+;/m1./s1.

What are the key properties of sodium [(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-methoxyphosphinate?

sodium [(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-methoxyphosphinate has a molecular weight of 468.43 g/mol, XLogP of -2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-methoxyphosphinate is sourced from PubChem (CID 88819579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).