potassium (5R,6R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C15H15KN2O4S — CID 157122389

IUPACpotassium (5R,6R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)(O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3ccccn3)C[C@H]12.[K+]
InChIInChI=1S/C15H16N2O4S.K/c1-15(2,21)11-8-7-9(22-10-5-3-4-6-16-10)12(14(19)20)17(8)13(11)18;/h3-6,8,11,21H,7H2,1-2H3,(H,19,20);/q;+1/p-1/t8-,11+;/m1./s1
InChIKeyAICXWGCBPFQNTD-NINOIYOQSA-M
MW358.46 g/mol
LogP-2.86
Rot. Bonds4

About potassium (5R,6R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

potassium (5R,6R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 157122389) has the molecular formula C15H15KN2O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is potassium (5R,6R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namepotassium (5R,6R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID157122389
Molecular FormulaC15H15KN2O4S
Molecular Weight358.46 g/mol
Exact Mass358.04
IUPAC Namepotassium (5R,6R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)(O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3ccccn3)C[C@H]12.[K+]
InChIInChI=1S/C15H16N2O4S.K/c1-15(2,21)11-8-7-9(22-10-5-3-4-6-16-10)12(14(19)20)17(8)13(11)18;/h3-6,8,11,21H,7H2,1-2H3,(H,19,20);/q;+1/p-1/t8-,11+;/m1./s1
InChIKeyAICXWGCBPFQNTD-NINOIYOQSA-M
XLogP-2.86
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 5-2.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of potassium (5R,6R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of potassium (5R,6R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 157122389) is potassium (5R,6R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for potassium (5R,6R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for potassium (5R,6R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(C)(O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3ccccn3)C[C@H]12.[K+].
What is the InChIKey of potassium (5R,6R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is AICXWGCBPFQNTD-NINOIYOQSA-M. The full InChI is InChI=1S/C15H16N2O4S.K/c1-15(2,21)11-8-7-9(22-10-5-3-4-6-16-10)12(14(19)20)17(8)13(11)18;/h3-6,8,11,21H,7H2,1-2H3,(H,19,20);/q;+1/p-1/t8-,11+;/m1./s1.
What are the key properties of potassium (5R,6R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
potassium (5R,6R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 358.46 g/mol, XLogP of -2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (5R,6R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 157122389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).