(6R)-7-[(2-carboxy-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19N7O8S4 — CID 70600084

About (6R)-7-[(2-carboxy-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[(2-carboxy-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70600084) has the molecular formula C18H19N7O8S4 and a molecular weight of 589.66 g/mol. Its IUPAC name is (6R)-7-[(2-carboxy-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[(2-carboxy-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70600084
• Molecular Formula: C18H19N7O8S4
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.02
• IUPAC Name: (6R)-7-[(2-carboxy-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NS(=O)(=O)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C(=O)O)c3cccs3)[C@H]2SC1
• InChI: InChI=1S/C18H19N7O8S4/c19-37(32,33)5-3-24-18(21-22-23-24)36-7-8-6-35-15-11(14(27)25(15)12(8)17(30)31)20-13(26)10(16(28)29)9-2-1-4-34-9/h1-2,4,10-11,15H,3,5-7H2,(H,20,26)(H,28,29)(H,30,31)(H2,19,32,33)/t10?,11?,15-/m1/s1
• InChIKey: OMGSMZDGCXTNOR-QKFMDRJYSA-N
• XLogP: -1.28
• TPSA: 227.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[(2-carboxy-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[(2-carboxy-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70600084) is (6R)-7-[(2-carboxy-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[(2-carboxy-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[(2-carboxy-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NS(=O)(=O)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C(=O)O)c3cccs3)[C@H]2SC1.

What is the InChIKey of (6R)-7-[(2-carboxy-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OMGSMZDGCXTNOR-QKFMDRJYSA-N. The full InChI is InChI=1S/C18H19N7O8S4/c19-37(32,33)5-3-24-18(21-22-23-24)36-7-8-6-35-15-11(14(27)25(15)12(8)17(30)31)20-13(26)10(16(28)29)9-2-1-4-34-9/h1-2,4,10-11,15H,3,5-7H2,(H,20,26)(H,28,29)(H,30,31)(H2,19,32,33)/t10?,11?,15-/m1/s1.

What are the key properties of (6R)-7-[(2-carboxy-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[(2-carboxy-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 589.66 g/mol, XLogP of -1.28, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[(2-carboxy-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70600084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).