(6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride

C12H14ClN3OS — CID 159891990

IUPAC(6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride
SMILESN[C@@H]1C(=O)N2C=C(C[n+]3ccccc3)CS[C@H]12.[Cl-]
InChIInChI=1S/C12H14N3OS.ClH/c13-10-11(16)15-7-9(8-17-12(10)15)6-14-4-2-1-3-5-14;/h1-5,7,10,12H,6,8,13H2;1H/q+1;/p-1/t10-,12-;/m1./s1
InChIKeyNUWFEICAYKBVKJ-MHDYBILJSA-M
MW283.78 g/mol
LogP-2.90
Rot. Bonds2

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

(6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride (PubChem CID 159891990) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride.

Molecular Properties

Compound Name(6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride
PubChem CID159891990
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name(6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride
SMILESN[C@@H]1C(=O)N2C=C(C[n+]3ccccc3)CS[C@H]12.[Cl-]
InChIInChI=1S/C12H14N3OS.ClH/c13-10-11(16)15-7-9(8-17-12(10)15)6-14-4-2-1-3-5-14;/h1-5,7,10,12H,6,8,13H2;1H/q+1;/p-1/t10-,12-;/m1./s1
InChIKeyNUWFEICAYKBVKJ-MHDYBILJSA-M
XLogP-2.90
TPSA50.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 5-2.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 154409432
(6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 154413257
(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
1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
CID 88801798
1-[[(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
CID 23616053
2-[[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-2-[[(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]ethylidene]amino]oxypropanoate
CID 172712617
1-[[(6R)-7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
CID 70604423
(6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 88700812
(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,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-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88676941
(6S)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
CID 22827995

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride?
The IUPAC name of (6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride (CID 159891990) is (6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride.
What is the SMILES notation for (6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride?
The canonical SMILES for (6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride is N[C@@H]1C(=O)N2C=C(C[n+]3ccccc3)CS[C@H]12.[Cl-].
What is the InChIKey of (6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride?
The InChIKey is NUWFEICAYKBVKJ-MHDYBILJSA-M. The full InChI is InChI=1S/C12H14N3OS.ClH/c13-10-11(16)15-7-9(8-17-12(10)15)6-14-4-2-1-3-5-14;/h1-5,7,10,12H,6,8,13H2;1H/q+1;/p-1/t10-,12-;/m1./s1.
What are the key properties of (6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride?
(6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride has a molecular weight of 283.78 g/mol, XLogP of -2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride is sourced from PubChem (CID 159891990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).