sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C8H9N2NaO3S — CID 23721082

IUPACsodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)[O-])N2C(=O)[C@H](N)[C@@H]2SC1.[Na+]
InChIInChI=1S/C8H10N2O3S.Na/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13;/h4,7H,2,9H2,1H3,(H,12,13);/q;+1/p-1/t4-,7-;/m0./s1
InChIKeyBCKQLZUUSACLHI-IFWXDMMISA-M
MW236.23 g/mol
LogP-4.74
Rot. Bonds1

About sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23721082) has the molecular formula C8H9N2NaO3S and a molecular weight of 236.23 g/mol. Its IUPAC name is sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID23721082
Molecular FormulaC8H9N2NaO3S
Molecular Weight236.23 g/mol
Exact Mass236.02
IUPAC Namesodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)[O-])N2C(=O)[C@H](N)[C@@H]2SC1.[Na+]
InChIInChI=1S/C8H10N2O3S.Na/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13;/h4,7H,2,9H2,1H3,(H,12,13);/q;+1/p-1/t4-,7-;/m0./s1
InChIKeyBCKQLZUUSACLHI-IFWXDMMISA-M
XLogP-4.74
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-4.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673
(6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131710307
7-amino-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 20715307
tert-butyl (7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70089674
trimethylsilyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10891470
[(6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 67896700
tert-butyl (6S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70476007
7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14193155
(6R,7R)-7-[[(6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 175675291
(6R,7R)-7-amino-3-(5-methoxycarbonyloxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18397152
[(6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid
CID 70636373
(6R,7R)-7-amino-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70356598

Frequently Asked Questions

What is the IUPAC name of sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23721082) is sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)[O-])N2C(=O)[C@H](N)[C@@H]2SC1.[Na+].
What is the InChIKey of sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is BCKQLZUUSACLHI-IFWXDMMISA-M. The full InChI is InChI=1S/C8H10N2O3S.Na/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13;/h4,7H,2,9H2,1H3,(H,12,13);/q;+1/p-1/t4-,7-;/m0./s1.
What are the key properties of sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 236.23 g/mol, XLogP of -4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23721082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).