sodium (2S)-3-ethylsulfanyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C14H18NNaO5S — CID 70515279

IUPACsodium (2S)-3-ethylsulfanyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCSC1CC2C(CC=CC(=O)OC)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C14H19NO5S.Na/c1-3-21-10-7-9-8(5-4-6-11(16)20-2)13(17)15(9)12(10)14(18)19;/h4,6,8-10,12H,3,5,7H2,1-2H3,(H,18,19);/q;+1/p-1/t8?,9?,10?,12-;/m1./s1
InChIKeyMPWNJSIYRFZNNT-OHWMQECHSA-M
MW335.36 g/mol
LogP-3.42
Rot. Bonds6

About sodium (2S)-3-ethylsulfanyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S)-3-ethylsulfanyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70515279) has the molecular formula C14H18NNaO5S and a molecular weight of 335.36 g/mol. Its IUPAC name is sodium (2S)-3-ethylsulfanyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S)-3-ethylsulfanyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70515279
Molecular FormulaC14H18NNaO5S
Molecular Weight335.36 g/mol
Exact Mass335.08
IUPAC Namesodium (2S)-3-ethylsulfanyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCSC1CC2C(CC=CC(=O)OC)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C14H19NO5S.Na/c1-3-21-10-7-9-8(5-4-6-11(16)20-2)13(17)15(9)12(10)14(18)19;/h4,6,8-10,12H,3,5,7H2,1-2H3,(H,18,19);/q;+1/p-1/t8?,9?,10?,12-;/m1./s1
InChIKeyMPWNJSIYRFZNNT-OHWMQECHSA-M
XLogP-3.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-3.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-3-ethylsulfanyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S)-3-ethylsulfanyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70515279) is sodium (2S)-3-ethylsulfanyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S)-3-ethylsulfanyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S)-3-ethylsulfanyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCSC1CC2C(CC=CC(=O)OC)C(=O)N2[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-3-ethylsulfanyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is MPWNJSIYRFZNNT-OHWMQECHSA-M. The full InChI is InChI=1S/C14H19NO5S.Na/c1-3-21-10-7-9-8(5-4-6-11(16)20-2)13(17)15(9)12(10)14(18)19;/h4,6,8-10,12H,3,5,7H2,1-2H3,(H,18,19);/q;+1/p-1/t8?,9?,10?,12-;/m1./s1.
What are the key properties of sodium (2S)-3-ethylsulfanyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S)-3-ethylsulfanyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 335.36 g/mol, XLogP of -3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-3-ethylsulfanyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70515279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).