sodium;3-(acetyloxymethyl)-7-[[2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

C25H30N3NaO9S — CID 173443517

About sodium;3-(acetyloxymethyl)-7-[[2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

sodium;3-(acetyloxymethyl)-7-[[2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (PubChem CID 173443517) has the molecular formula C25H30N3NaO9S and a molecular weight of 571.58 g/mol. Its IUPAC name is sodium;3-(acetyloxymethyl)-7-[[2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]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-amino-2-(2,3-dihydro-1-benzofuran-5-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
• PubChem CID: 173443517
• Molecular Formula: C25H30N3NaO9S
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.16
• IUPAC Name: sodium;3-(acetyloxymethyl)-7-[[2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]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)C(N)(C(=O)OC(C)(C)C)c3ccc4c(c3)CCO4)C2SC1.[H-].[Na+]
• InChI: InChI=1S/C25H29N3O9S.Na.H/c1-12(29)36-10-14-11-38-20-17(19(30)28(20)18(14)21(31)32)27-22(33)25(26,23(34)37-24(2,3)4)15-5-6-16-13(9-15)7-8-35-16;;/h5-6,9,17,20H,7-8,10-11,26H2,1-4H3,(H,27,33)(H,31,32);;/q;+1;-1
• InChIKey: ZOCGBKJVEHNMTA-UHFFFAOYSA-N
• XLogP: -2.46
• TPSA: 174.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-(acetyloxymethyl)-7-[[2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]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-amino-2-(2,3-dihydro-1-benzofuran-5-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (CID 173443517) is sodium;3-(acetyloxymethyl)-7-[[2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]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-amino-2-(2,3-dihydro-1-benzofuran-5-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]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-amino-2-(2,3-dihydro-1-benzofuran-5-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]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)C(N)(C(=O)OC(C)(C)C)c3ccc4c(c3)CCO4)C2SC1.[H-].[Na+].

What is the InChIKey of sodium;3-(acetyloxymethyl)-7-[[2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The InChIKey is ZOCGBKJVEHNMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O9S.Na.H/c1-12(29)36-10-14-11-38-20-17(19(30)28(20)18(14)21(31)32)27-22(33)25(26,23(34)37-24(2,3)4)15-5-6-16-13(9-15)7-8-35-16;;/h5-6,9,17,20H,7-8,10-11,26H2,1-4H3,(H,27,33)(H,31,32);;/q;+1;-1.

What are the key properties of sodium;3-(acetyloxymethyl)-7-[[2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

sodium;3-(acetyloxymethyl)-7-[[2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride has a molecular weight of 571.58 g/mol, XLogP of -2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-(acetyloxymethyl)-7-[[2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is sourced from PubChem (CID 173443517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).