(6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C21H21N3O5S2 — CID 88769302

About (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 88769302) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 88769302
• Molecular Formula: C21H21N3O5S2
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.09
• IUPAC Name: (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CC(=O)N(C1C(=O)N2CC(C[n+]3ccccc3)(C(=O)[O-])CS[C@H]12)S(=O)c1ccccc1
• InChI: InChI=1S/C21H21N3O5S2/c1-15(25)24(31(29)16-8-4-2-5-9-16)17-18(26)23-13-21(20(27)28,14-30-19(17)23)12-22-10-6-3-7-11-22/h2-11,17,19H,12-14H2,1H3/t17?,19-,21?,31?/m1/s1
• InChIKey: XOPVQQXBYKXXCH-JOYWLCIVSA-N
• XLogP: -0.43
• TPSA: 101.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	0
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)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 88769302) is (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

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

The canonical SMILES for (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(=O)N(C1C(=O)N2CC(C[n+]3ccccc3)(C(=O)[O-])CS[C@H]12)S(=O)c1ccccc1.

What is the InChIKey of (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is XOPVQQXBYKXXCH-JOYWLCIVSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-15(25)24(31(29)16-8-4-2-5-9-16)17-18(26)23-13-21(20(27)28,14-30-19(17)23)12-22-10-6-3-7-11-22/h2-11,17,19H,12-14H2,1H3/t17?,19-,21?,31?/m1/s1.

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

(6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 459.55 g/mol, XLogP of -0.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 88769302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).