sodium (6R)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H17N2NaO7S2 — CID 70620350

About sodium (6R)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70620350) has the molecular formula C17H17N2NaO7S2 and a molecular weight of 448.45 g/mol. Its IUPAC name is sodium (6R)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70620350
• Molecular Formula: C17H17N2NaO7S2
• Molecular Weight: 448.45 g/mol
• Exact Mass: 448.04
• IUPAC Name: sodium (6R)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO[C@]12SCC(COC(C)=O)=C(C(=O)[O-])N1C(=O)C2NC(=O)Cc1cccs1.[Na+]
• InChI: InChI=1S/C17H18N2O7S2.Na/c1-9(20)26-7-10-8-28-17(25-2)14(15(22)19(17)13(10)16(23)24)18-12(21)6-11-4-3-5-27-11;/h3-5,14H,6-8H2,1-2H3,(H,18,21)(H,23,24);/q;+1/p-1/t14?,17-;/m1./s1
• InChIKey: CRWXFHRARNVYNL-JZABEEBUSA-M
• XLogP: -3.76
• 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	448.45
LogP ≤ 5	-3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of sodium (6R)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70620350) is sodium (6R)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for sodium (6R)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@]12SCC(COC(C)=O)=C(C(=O)[O-])N1C(=O)C2NC(=O)Cc1cccs1.[Na+].

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

The InChIKey is CRWXFHRARNVYNL-JZABEEBUSA-M. The full InChI is InChI=1S/C17H18N2O7S2.Na/c1-9(20)26-7-10-8-28-17(25-2)14(15(22)19(17)13(10)16(23)24)18-12(21)6-11-4-3-5-27-11;/h3-5,14H,6-8H2,1-2H3,(H,18,21)(H,23,24);/q;+1/p-1/t14?,17-;/m1./s1.

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

sodium (6R)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 448.45 g/mol, XLogP of -3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70620350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).