3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C18H22N2O4S — CID 70433165

About 3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70433165) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 70433165
• Molecular Formula: C18H22N2O4S
• Molecular Weight: 362.45 g/mol
• Exact Mass: 362.13
• IUPAC Name: 3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: Cc1cccc(C)[n+]1CCSC1=C(C(=O)[O-])N2C(=O)C([C@@H](C)O)C2C1
• InChI: InChI=1S/C18H22N2O4S/c1-10-5-4-6-11(2)19(10)7-8-25-14-9-13-15(12(3)21)17(22)20(13)16(14)18(23)24/h4-6,12-13,15,21H,7-9H2,1-3H3/t12-,13?,15?/m1/s1
• InChIKey: SWRPPFXBQHNYMX-DNOWBOINSA-N
• XLogP: -0.10
• TPSA: 84.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.45
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70433165) is 3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1cccc(C)[n+]1CCSC1=C(C(=O)[O-])N2C(=O)C([C@@H](C)O)C2C1.

What is the InChIKey of 3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is SWRPPFXBQHNYMX-DNOWBOINSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-10-5-4-6-11(2)19(10)7-8-25-14-9-13-15(12(3)21)17(22)20(13)16(14)18(23)24/h4-6,12-13,15,21H,7-9H2,1-3H3/t12-,13?,15?/m1/s1.

What are the key properties of 3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 362.45 g/mol, XLogP of -0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70433165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).