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

C21H20N6O6S3 — CID 54467501

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

(7S)-7-[[2-(ethenylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54467501) has the molecular formula C21H20N6O6S3 and a molecular weight of 548.63 g/mol. Its IUPAC name is (7S)-7-[[2-(ethenylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(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: (7S)-7-[[2-(ethenylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54467501
• Molecular Formula: C21H20N6O6S3
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.06
• IUPAC Name: (7S)-7-[[2-(ethenylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CNC(=O)NC(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3ccc[n+]([O-])n3)CSC12)c1cccs1
• InChI: InChI=1S/C21H20N6O6S3/c1-2-22-21(32)24-14(12-5-4-8-34-12)17(28)23-15-18(29)27-16(20(30)31)11(10-36-19(15)27)9-35-13-6-3-7-26(33)25-13/h2-8,14-15,19H,1,9-10H2,(H,23,28)(H,30,31)(H2,22,24,32)/t14?,15-,19?/m0/s1
• InChIKey: XFYSSBOBXDBIGE-HVEKOLDVSA-N
• XLogP: 0.79
• TPSA: 167.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 (7S)-7-[[2-(ethenylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(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 (7S)-7-[[2-(ethenylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54467501) is (7S)-7-[[2-(ethenylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(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 (7S)-7-[[2-(ethenylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(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 (7S)-7-[[2-(ethenylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CNC(=O)NC(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3ccc[n+]([O-])n3)CSC12)c1cccs1.

What is the InChIKey of (7S)-7-[[2-(ethenylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(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 XFYSSBOBXDBIGE-HVEKOLDVSA-N. The full InChI is InChI=1S/C21H20N6O6S3/c1-2-22-21(32)24-14(12-5-4-8-34-12)17(28)23-15-18(29)27-16(20(30)31)11(10-36-19(15)27)9-35-13-6-3-7-26(33)25-13/h2-8,14-15,19H,1,9-10H2,(H,23,28)(H,30,31)(H2,22,24,32)/t14?,15-,19?/m0/s1.

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

(7S)-7-[[2-(ethenylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(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 548.63 g/mol, XLogP of 0.79, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[[2-(ethenylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(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 54467501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).