sodium;3-(acetyloxymethyl)-7-[(2-indol-1-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

C20H20N3NaO6S — CID 173441089

About sodium;3-(acetyloxymethyl)-7-[(2-indol-1-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

sodium;3-(acetyloxymethyl)-7-[(2-indol-1-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (PubChem CID 173441089) has the molecular formula C20H20N3NaO6S and a molecular weight of 453.45 g/mol. Its IUPAC name is sodium;3-(acetyloxymethyl)-7-[(2-indol-1-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.

Molecular Properties

• Compound Name: sodium;3-(acetyloxymethyl)-7-[(2-indol-1-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
• PubChem CID: 173441089
• Molecular Formula: C20H20N3NaO6S
• Molecular Weight: 453.45 g/mol
• Exact Mass: 453.10
• IUPAC Name: sodium;3-(acetyloxymethyl)-7-[(2-indol-1-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3ccc4ccccc43)C2SC1.[H-].[Na+]
• InChI: InChI=1S/C20H19N3O6S.Na.H/c1-11(24)29-9-13-10-30-19-16(18(26)23(19)17(13)20(27)28)21-15(25)8-22-7-6-12-4-2-3-5-14(12)22;;/h2-7,16,19H,8-10H2,1H3,(H,21,25)(H,27,28);;/q;+1;-1
• InChIKey: IRMPQXZSHKLJMF-UHFFFAOYSA-N
• XLogP: -1.94
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.45
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of sodium;3-(acetyloxymethyl)-7-[(2-indol-1-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The IUPAC name of sodium;3-(acetyloxymethyl)-7-[(2-indol-1-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (CID 173441089) is sodium;3-(acetyloxymethyl)-7-[(2-indol-1-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.

What is the SMILES notation for sodium;3-(acetyloxymethyl)-7-[(2-indol-1-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The canonical SMILES for sodium;3-(acetyloxymethyl)-7-[(2-indol-1-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3ccc4ccccc43)C2SC1.[H-].[Na+].

What is the InChIKey of sodium;3-(acetyloxymethyl)-7-[(2-indol-1-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The InChIKey is IRMPQXZSHKLJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S.Na.H/c1-11(24)29-9-13-10-30-19-16(18(26)23(19)17(13)20(27)28)21-15(25)8-22-7-6-12-4-2-3-5-14(12)22;;/h2-7,16,19H,8-10H2,1H3,(H,21,25)(H,27,28);;/q;+1;-1.

What are the key properties of sodium;3-(acetyloxymethyl)-7-[(2-indol-1-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

sodium;3-(acetyloxymethyl)-7-[(2-indol-1-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride has a molecular weight of 453.45 g/mol, XLogP of -1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-(acetyloxymethyl)-7-[(2-indol-1-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is sourced from PubChem (CID 173441089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).