(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

C15H15N3O3S — CID 70028714

IUPAC(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
SMILESN[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccccc3)CS[C@H]12
InChIInChI=1S/C15H15N3O3S/c16-11-13(19)18-12(15(20)21)10(9-22-14(11)18)5-4-8-17-6-2-1-3-7-17/h1-7,11,14H,8-9,16H2/b5-4+/t11-,14-/m1/s1
InChIKeyPLWAQFOLHNEXIB-KSEDQGMOSA-N
MW317.37 g/mol
LogP-1.22
Rot. Bonds4

About (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

(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 (PubChem CID 70028714) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70028714
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name(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
SMILESN[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccccc3)CS[C@H]12
InChIInChI=1S/C15H15N3O3S/c16-11-13(19)18-12(15(20)21)10(9-22-14(11)18)5-4-8-17-6-2-1-3-7-17/h1-7,11,14H,8-9,16H2/b5-4+/t11-,14-/m1/s1
InChIKeyPLWAQFOLHNEXIB-KSEDQGMOSA-N
XLogP-1.22
TPSA90.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

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
(6R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 131715596
(6R,7R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride
CID 70028922
(6R,7R)-7-amino-3-[(E)-3-(4-carbamoyl-2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide
CID 21129343
7-amino-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 20715307
(6R,7R)-7-amino-3-[(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide
CID 70032126
(6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
CID 90686266
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 172930585
(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131715582
(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 173424488
(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
(6R)-7-amino-3-[(E)-3-[4-[5-(carboxymethylcarbamoyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 143301302

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccccc3)CS[C@H]12.
What is the InChIKey of (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?
The InChIKey is PLWAQFOLHNEXIB-KSEDQGMOSA-N. The full InChI is InChI=1S/C15H15N3O3S/c16-11-13(19)18-12(15(20)21)10(9-22-14(11)18)5-4-8-17-6-2-1-3-7-17/h1-7,11,14H,8-9,16H2/b5-4+/t11-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 317.37 g/mol, XLogP of -1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70028714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).