sodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C11H14NNaO3S — CID 70526893

IUPACsodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCSC1=C(C(=O)[O-])N2C(=O)[C@H](CC)C2C1.[Na+]
InChIInChI=1S/C11H15NO3S.Na/c1-3-6-7-5-8(16-4-2)9(11(14)15)12(7)10(6)13;/h6-7H,3-5H2,1-2H3,(H,14,15);/q;+1/p-1/t6-,7?;/m1./s1
InChIKeyQCHCREOAOHAEPB-JVEOKNEYSA-M
MW263.29 g/mol
LogP-2.65
Rot. Bonds4

About sodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70526893) has the molecular formula C11H14NNaO3S and a molecular weight of 263.29 g/mol. Its IUPAC name is sodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70526893
Molecular FormulaC11H14NNaO3S
Molecular Weight263.29 g/mol
Exact Mass263.06
IUPAC Namesodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCSC1=C(C(=O)[O-])N2C(=O)[C@H](CC)C2C1.[Na+]
InChIInChI=1S/C11H15NO3S.Na/c1-3-6-7-5-8(16-4-2)9(11(14)15)12(7)10(6)13;/h6-7H,3-5H2,1-2H3,(H,14,15);/q;+1/p-1/t6-,7?;/m1./s1
InChIKeyQCHCREOAOHAEPB-JVEOKNEYSA-M
XLogP-2.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 5-2.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70526893) is sodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCSC1=C(C(=O)[O-])N2C(=O)[C@H](CC)C2C1.[Na+].
What is the InChIKey of sodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is QCHCREOAOHAEPB-JVEOKNEYSA-M. The full InChI is InChI=1S/C11H15NO3S.Na/c1-3-6-7-5-8(16-4-2)9(11(14)15)12(7)10(6)13;/h6-7H,3-5H2,1-2H3,(H,14,15);/q;+1/p-1/t6-,7?;/m1./s1.
What are the key properties of sodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 263.29 g/mol, XLogP of -2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70526893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).