6-[(1R)-1-hydroxyethyl]-3-[2-[(4-methoxyphenyl)-methylsulfonio]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C19H23NO5S2 — CID 88663044

About 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-methoxyphenyl)-methylsulfonio]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

6-[(1R)-1-hydroxyethyl]-3-[2-[(4-methoxyphenyl)-methylsulfonio]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 88663044) has the molecular formula C19H23NO5S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-methoxyphenyl)-methylsulfonio]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-methoxyphenyl)-methylsulfonio]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 88663044
• Molecular Formula: C19H23NO5S2
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.10
• IUPAC Name: 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-methoxyphenyl)-methylsulfonio]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: COc1ccc([S+](C)CCSC2=C(C(=O)[O-])N3C(=O)C([C@@H](C)O)C3C2)cc1
• InChI: InChI=1S/C19H23NO5S2/c1-11(21)16-14-10-15(17(19(23)24)20(14)18(16)22)26-8-9-27(3)13-6-4-12(25-2)5-7-13/h4-7,11,14,16,21H,8-10H2,1-3H3/t11-,14?,16?,27?/m1/s1
• InChIKey: UQOFROTVMMEPTG-OVOLDSGTSA-N
• XLogP: 0.61
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-methoxyphenyl)-methylsulfonio]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-methoxyphenyl)-methylsulfonio]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 88663044) is 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-methoxyphenyl)-methylsulfonio]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-methoxyphenyl)-methylsulfonio]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-methoxyphenyl)-methylsulfonio]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COc1ccc([S+](C)CCSC2=C(C(=O)[O-])N3C(=O)C([C@@H](C)O)C3C2)cc1.

What is the InChIKey of 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-methoxyphenyl)-methylsulfonio]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is UQOFROTVMMEPTG-OVOLDSGTSA-N. The full InChI is InChI=1S/C19H23NO5S2/c1-11(21)16-14-10-15(17(19(23)24)20(14)18(16)22)26-8-9-27(3)13-6-4-12(25-2)5-7-13/h4-7,11,14,16,21H,8-10H2,1-3H3/t11-,14?,16?,27?/m1/s1.

What are the key properties of 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-methoxyphenyl)-methylsulfonio]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

6-[(1R)-1-hydroxyethyl]-3-[2-[(4-methoxyphenyl)-methylsulfonio]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 0.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-methoxyphenyl)-methylsulfonio]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 88663044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).