(6R)-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C23H21N3O4S2 — CID 88733923

About (6R)-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(6R)-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 88733923) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is (6R)-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: (6R)-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 88733923
• Molecular Formula: C23H21N3O4S2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.10
• IUPAC Name: (6R)-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: O=C(Cc1cccs1)NC1C(=O)N2CC(C[n+]3cccc4ccccc43)(C(=O)[O-])CS[C@H]12
• InChI: InChI=1S/C23H21N3O4S2/c27-18(11-16-7-4-10-31-16)24-19-20(28)26-13-23(22(29)30,14-32-21(19)26)12-25-9-3-6-15-5-1-2-8-17(15)25/h1-10,19,21H,11-14H2,(H-,24,27,29,30)/t19?,21-,23?/m1/s1
• InChIKey: AYHNFUCCMOTIKL-YUVVGHDESA-N
• XLogP: 0.57
• TPSA: 93.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of (6R)-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 88733923) is (6R)-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for (6R)-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for (6R)-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is O=C(Cc1cccs1)NC1C(=O)N2CC(C[n+]3cccc4ccccc43)(C(=O)[O-])CS[C@H]12.

What is the InChIKey of (6R)-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is AYHNFUCCMOTIKL-YUVVGHDESA-N. The full InChI is InChI=1S/C23H21N3O4S2/c27-18(11-16-7-4-10-31-16)24-19-20(28)26-13-23(22(29)30,14-32-21(19)26)12-25-9-3-6-15-5-1-2-8-17(15)25/h1-10,19,21H,11-14H2,(H-,24,27,29,30)/t19?,21-,23?/m1/s1.

What are the key properties of (6R)-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

(6R)-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 88733923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).