3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C11H14N2O4S — CID 70525417

IUPAC3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)NCCSC1=C(C(=O)O)N2C(=O)CC2C1
InChIInChI=1S/C11H14N2O4S/c1-6(14)12-2-3-18-8-4-7-5-9(15)13(7)10(8)11(16)17/h7H,2-5H2,1H3,(H,12,14)(H,16,17)
InChIKeyBIOUCIDFHGZDKJ-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.16
Rot. Bonds5

About 3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70525417) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70525417
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)NCCSC1=C(C(=O)O)N2C(=O)CC2C1
InChIInChI=1S/C11H14N2O4S/c1-6(14)12-2-3-18-8-4-7-5-9(15)13(7)10(8)11(16)17/h7H,2-5H2,1H3,(H,12,14)(H,16,17)
InChIKeyBIOUCIDFHGZDKJ-UHFFFAOYSA-N
XLogP0.16
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70525417) is 3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)NCCSC1=C(C(=O)O)N2C(=O)CC2C1.
What is the InChIKey of 3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BIOUCIDFHGZDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-6(14)12-2-3-18-8-4-7-5-9(15)13(7)10(8)11(16)17/h7H,2-5H2,1H3,(H,12,14)(H,16,17).
What are the key properties of 3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70525417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).