(7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-ethoxy-1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H22N6O7S3 — CID 70625007

About (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-ethoxy-1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-ethoxy-1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70625007) has the molecular formula C21H22N6O7S3 and a molecular weight of 566.64 g/mol. Its IUPAC name is (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-ethoxy-1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-ethoxy-1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70625007
• Molecular Formula: C21H22N6O7S3
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.07
• IUPAC Name: (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-ethoxy-1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCOc1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(NC(N)=O)c4cccs4)C3SC2)n[n+]1[O-]
• InChI: InChI=1S/C21H22N6O7S3/c1-2-34-13-6-5-12(25-27(13)33)36-8-10-9-37-19-15(18(29)26(19)16(10)20(30)31)23-17(28)14(24-21(22)32)11-4-3-7-35-11/h3-7,14-15,19H,2,8-9H2,1H3,(H,23,28)(H,30,31)(H3,22,24,32)/t14?,15-,19?/m1/s1
• InChIKey: GFZHZDBMUWIVSU-XAUUPUKJSA-N
• XLogP: 0.42
• TPSA: 190.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-ethoxy-1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70625007) is (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-ethoxy-1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-ethoxy-1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOc1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(NC(N)=O)c4cccs4)C3SC2)n[n+]1[O-].

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

The InChIKey is GFZHZDBMUWIVSU-XAUUPUKJSA-N. The full InChI is InChI=1S/C21H22N6O7S3/c1-2-34-13-6-5-12(25-27(13)33)36-8-10-9-37-19-15(18(29)26(19)16(10)20(30)31)23-17(28)14(24-21(22)32)11-4-3-7-35-11/h3-7,14-15,19H,2,8-9H2,1H3,(H,23,28)(H,30,31)(H3,22,24,32)/t14?,15-,19?/m1/s1.

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

(7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-ethoxy-1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 566.64 g/mol, XLogP of 0.42, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-ethoxy-1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70625007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).