(5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H23N2O4S+ — CID 70417586

About (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70417586) has the molecular formula C18H23N2O4S+ and a molecular weight of 363.46 g/mol. Its IUPAC name is (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 70417586
• Molecular Formula: C18H23N2O4S+
• Molecular Weight: 363.46 g/mol
• Exact Mass: 363.14
• IUPAC Name: (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: Cc1cc(CSC2=C(C(=O)O)N3C(=O)[C@@H](CCO)[C@H]3C2)cc(C)[n+]1C
• InChI: InChI=1S/C18H22N2O4S/c1-10-6-12(7-11(2)19(10)3)9-25-15-8-14-13(4-5-21)17(22)20(14)16(15)18(23)24/h6-7,13-14,21H,4-5,8-9H2,1-3H3/p+1/t13-,14+/m0/s1
• InChIKey: RGWFPHPNVUXJDP-UONOGXRCSA-O
• XLogP: 1.27
• TPSA: 81.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.46
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70417586) is (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1cc(CSC2=C(C(=O)O)N3C(=O)[C@@H](CCO)[C@H]3C2)cc(C)[n+]1C.

What is the InChIKey of (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is RGWFPHPNVUXJDP-UONOGXRCSA-O. The full InChI is InChI=1S/C18H22N2O4S/c1-10-6-12(7-11(2)19(10)3)9-25-15-8-14-13(4-5-21)17(22)20(14)16(15)18(23)24/h6-7,13-14,21H,4-5,8-9H2,1-3H3/p+1/t13-,14+/m0/s1.

What are the key properties of (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 363.46 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70417586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).