(6R)-4-amino-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

C7H8N2O4S — CID 70387739

IUPAC(6R)-4-amino-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESNC1C(C(=O)O)=CN2C(=O)C[C@H]2S1=O
InChIInChI=1S/C7H8N2O4S/c8-6-3(7(11)12)2-9-4(10)1-5(9)14(6)13/h2,5-6H,1,8H2,(H,11,12)/t5-,6?,14?/m1/s1
InChIKeyIBAUFYSWHJMYFJ-GELUPKEKSA-N
MW216.22 g/mol
LogP-1.44
Rot. Bonds1

About (6R)-4-amino-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

(6R)-4-amino-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 70387739) has the molecular formula C7H8N2O4S and a molecular weight of 216.22 g/mol. Its IUPAC name is (6R)-4-amino-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-amino-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
PubChem CID70387739
Molecular FormulaC7H8N2O4S
Molecular Weight216.22 g/mol
Exact Mass216.02
IUPAC Name(6R)-4-amino-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESNC1C(C(=O)O)=CN2C(=O)C[C@H]2S1=O
InChIInChI=1S/C7H8N2O4S/c8-6-3(7(11)12)2-9-4(10)1-5(9)14(6)13/h2,5-6H,1,8H2,(H,11,12)/t5-,6?,14?/m1/s1
InChIKeyIBAUFYSWHJMYFJ-GELUPKEKSA-N
XLogP-1.44
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-amino-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The IUPAC name of (6R)-4-amino-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 70387739) is (6R)-4-amino-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.
What is the SMILES notation for (6R)-4-amino-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The canonical SMILES for (6R)-4-amino-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is NC1C(C(=O)O)=CN2C(=O)C[C@H]2S1=O.
What is the InChIKey of (6R)-4-amino-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The InChIKey is IBAUFYSWHJMYFJ-GELUPKEKSA-N. The full InChI is InChI=1S/C7H8N2O4S/c8-6-3(7(11)12)2-9-4(10)1-5(9)14(6)13/h2,5-6H,1,8H2,(H,11,12)/t5-,6?,14?/m1/s1.
What are the key properties of (6R)-4-amino-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
(6R)-4-amino-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 216.22 g/mol, XLogP of -1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-amino-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 70387739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).