(6R)-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-7-(3-thiophen-2-ylsulfinylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C20H22N4O6S4 — CID 70573223

About (6R)-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-7-(3-thiophen-2-ylsulfinylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-7-(3-thiophen-2-ylsulfinylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70573223) has the molecular formula C20H22N4O6S4 and a molecular weight of 542.69 g/mol. Its IUPAC name is (6R)-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-7-(3-thiophen-2-ylsulfinylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-7-(3-thiophen-2-ylsulfinylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70573223
• Molecular Formula: C20H22N4O6S4
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.04
• IUPAC Name: (6R)-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-7-(3-thiophen-2-ylsulfinylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(CC(=O)NC1C(=O)N2CC(CSc3ccc[n+]([O-])n3)(C(=O)O)CS[C@H]12)S(=O)c1cccs1
• InChI: InChI=1S/C20H22N4O6S4/c1-12(34(30)15-5-3-7-31-15)8-13(25)21-16-17(26)23-9-20(19(27)28,11-33-18(16)23)10-32-14-4-2-6-24(29)22-14/h2-7,12,16,18H,8-11H2,1H3,(H,21,25)(H,27,28)/t12?,16?,18-,20?,34?/m1/s1
• InChIKey: ZGUSWBZJLKFYBD-STDJDCBRSA-N
• XLogP: 0.93
• TPSA: 143.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
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 (6R)-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-7-(3-thiophen-2-ylsulfinylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-7-(3-thiophen-2-ylsulfinylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70573223) is (6R)-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-7-(3-thiophen-2-ylsulfinylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-7-(3-thiophen-2-ylsulfinylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-7-(3-thiophen-2-ylsulfinylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(CC(=O)NC1C(=O)N2CC(CSc3ccc[n+]([O-])n3)(C(=O)O)CS[C@H]12)S(=O)c1cccs1.

What is the InChIKey of (6R)-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-7-(3-thiophen-2-ylsulfinylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is ZGUSWBZJLKFYBD-STDJDCBRSA-N. The full InChI is InChI=1S/C20H22N4O6S4/c1-12(34(30)15-5-3-7-31-15)8-13(25)21-16-17(26)23-9-20(19(27)28,11-33-18(16)23)10-32-14-4-2-6-24(29)22-14/h2-7,12,16,18H,8-11H2,1H3,(H,21,25)(H,27,28)/t12?,16?,18-,20?,34?/m1/s1.

What are the key properties of (6R)-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-7-(3-thiophen-2-ylsulfinylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-7-(3-thiophen-2-ylsulfinylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 542.69 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-7-(3-thiophen-2-ylsulfinylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70573223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).