6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C11H15NO4S — CID 154476812

IUPAC6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCC1C(=O)N2C(C(=O)O)=C(S(=O)CC)CC12
InChIInChI=1S/C11H15NO4S/c1-3-6-7-5-8(17(16)4-2)9(11(14)15)12(7)10(6)13/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyXZQSPXUNQMDRDT-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.69
Rot. Bonds4

About 6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 154476812) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID154476812
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCC1C(=O)N2C(C(=O)O)=C(S(=O)CC)CC12
InChIInChI=1S/C11H15NO4S/c1-3-6-7-5-8(17(16)4-2)9(11(14)15)12(7)10(6)13/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyXZQSPXUNQMDRDT-UHFFFAOYSA-N
XLogP0.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13041963
(5R,6S)-3-(2-aminoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13344801
3-(2-aminoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13344800
(5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14782597
(5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601805
(5R,6R)-3-[(2S)-2,3-diamino-3-oxopropyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14782545
(5R,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10379933
3-(aminomethoxymethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54543764
methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70549656
3-(2-aminoethylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13132548
sodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70526893
3-[(3-amino-3-oxopropyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506700

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 154476812) is 6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCC1C(=O)N2C(C(=O)O)=C(S(=O)CC)CC12.
What is the InChIKey of 6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is XZQSPXUNQMDRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-3-6-7-5-8(17(16)4-2)9(11(14)15)12(7)10(6)13/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 154476812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).