3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C38H32N2O9S2 — CID 11787447

About 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 11787447) has the molecular formula C38H32N2O9S2 and a molecular weight of 724.81 g/mol. Its IUPAC name is 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 11787447
• Molecular Formula: C38H32N2O9S2
• Molecular Weight: 724.81 g/mol
• Exact Mass: 724.15
• IUPAC Name: 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCCOc1ccc2c(c1)Oc1cc(OCC3=C(C(=O)O)N4C(=O)C(NC(=O)Cc5cccs5)C4SC3)ccc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C38H32N2O9S2/c1-2-3-14-46-22-10-12-27-29(16-22)48-30-17-23(11-13-28(30)38(27)26-9-5-4-8-25(26)37(45)49-38)47-19-21-20-51-35-32(34(42)40(35)33(21)36(43)44)39-31(41)18-24-7-6-15-50-24/h4-13,15-17,32,35H,2-3,14,18-20H2,1H3,(H,39,41)(H,43,44)
• InChIKey: BXUCKCWVPZDUCG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.81
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 11787447) is 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCOc1ccc2c(c1)Oc1cc(OCC3=C(C(=O)O)N4C(=O)C(NC(=O)Cc5cccs5)C4SC3)ccc1C21OC(=O)c2ccccc21.

What is the InChIKey of 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BXUCKCWVPZDUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2O9S2/c1-2-3-14-46-22-10-12-27-29(16-22)48-30-17-23(11-13-28(30)38(27)26-9-5-4-8-25(26)37(45)49-38)47-19-21-20-51-35-32(34(42)40(35)33(21)36(43)44)39-31(41)18-24-7-6-15-50-24/h4-13,15-17,32,35H,2-3,14,18-20H2,1H3,(H,39,41)(H,43,44).

What are the key properties of 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 724.81 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 11787447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).