(6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride

C13H13ClN3O2S+ — CID 166639117

IUPAC(6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
SMILESN[C@@H]1C(=O)N2C(C(=O)Cl)=C(C[n+]3ccccc3)CS[C@@H]12
InChIInChI=1S/C13H13ClN3O2S/c14-11(18)10-8(6-16-4-2-1-3-5-16)7-20-13-9(15)12(19)17(10)13/h1-5,9,13H,6-7,15H2/q+1/t9-,13+/m1/s1
InChIKeyVFBRXMHNVUQICW-RNCFNFMXSA-N
MW310.79 g/mol
LogP0.24
Rot. Bonds3

About (6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride

(6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride (PubChem CID 166639117) has the molecular formula C13H13ClN3O2S+ and a molecular weight of 310.79 g/mol. Its IUPAC name is (6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride.

Molecular Properties

Compound Name(6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
PubChem CID166639117
Molecular FormulaC13H13ClN3O2S+
Molecular Weight310.79 g/mol
Exact Mass310.04
IUPAC Name(6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
SMILESN[C@@H]1C(=O)N2C(C(=O)Cl)=C(C[n+]3ccccc3)CS[C@@H]12
InChIInChI=1S/C13H13ClN3O2S/c14-11(18)10-8(6-16-4-2-1-3-5-16)7-20-13-9(15)12(19)17(10)13/h1-5,9,13H,6-7,15H2/q+1/t9-,13+/m1/s1
InChIKeyVFBRXMHNVUQICW-RNCFNFMXSA-N
XLogP0.24
TPSA67.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R,7R)-7-amino-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
CID 57151557
(6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
CID 54124392
7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14138076
(6S)-7-amino-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
CID 22823052
(6S,7R)-7-amino-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70426615
(6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67743604
(6R,7R)-7-amino-8-oxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70028714
(6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70423604
(6S)-7-amino-3-[(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67840284
(6S,7R)-7-amino-3-[(2-methylsulfanylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide
CID 70403502
(6R,7R)-7-amino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide
CID 70021094
(6R,7R)-7-amino-8-oxo-3-(2-oxoethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 163965200

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?
The IUPAC name of (6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride (CID 166639117) is (6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride.
What is the SMILES notation for (6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?
The canonical SMILES for (6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride is N[C@@H]1C(=O)N2C(C(=O)Cl)=C(C[n+]3ccccc3)CS[C@@H]12.
What is the InChIKey of (6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?
The InChIKey is VFBRXMHNVUQICW-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H13ClN3O2S/c14-11(18)10-8(6-16-4-2-1-3-5-16)7-20-13-9(15)12(19)17(10)13/h1-5,9,13H,6-7,15H2/q+1/t9-,13+/m1/s1.
What are the key properties of (6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?
(6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride has a molecular weight of 310.79 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride is sourced from PubChem (CID 166639117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).