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

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-pyridin-1-ium-1-ylpropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70394610) has the molecular formula C16H19N2O4S+ and a molecular weight of 335.41 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-pyridin-1-ium-1-ylpropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-pyridin-1-ium-1-ylpropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID	70394610
Molecular Formula	C16H19N2O4S+
Molecular Weight	335.41 g/mol
Exact Mass	335.11
IUPAC Name	(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-pyridin-1-ium-1-ylpropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CCC[n+]3ccccc3)S[C@H]12
InChI	InChI=1S/C16H18N2O4S/c1-10(19)12-14(20)18-13(16(21)22)11(23-15(12)18)6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10,12,15,19H,5-6,9H2,1H3/p+1/t10-,12+,15-/m1/s1
InChIKey	GRLXIWCCWZNOCB-IFUGULHKSA-O
XLogP	0.96
TPSA	81.72 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.41
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-pyridin-1-ium-1-ylpropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70394610) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-pyridin-1-ium-1-ylpropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-pyridin-1-ium-1-ylpropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CCC[n+]3ccccc3)S[C@H]12.

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

The InChIKey is GRLXIWCCWZNOCB-IFUGULHKSA-O. The full InChI is InChI=1S/C16H18N2O4S/c1-10(19)12-14(20)18-13(16(21)22)11(23-15(12)18)6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10,12,15,19H,5-6,9H2,1H3/p+1/t10-,12+,15-/m1/s1.

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-pyridin-1-ium-1-ylpropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 335.41 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-pyridin-1-ium-1-ylpropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70394610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).