(5R)-7-oxo-3-(pyrazin-2-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C11H11N3O3S2 — CID 70486622

IUPAC(5R)-7-oxo-3-(pyrazin-2-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESO=C1C[C@H]2SC(CSc3cnccn3)(C(=O)O)CN12
InChIInChI=1S/C11H11N3O3S2/c15-8-3-9-14(8)5-11(19-9,10(16)17)6-18-7-4-12-1-2-13-7/h1-2,4,9H,3,5-6H2,(H,16,17)/t9-,11?/m1/s1
InChIKeyCOEJOZJBDZVBKE-BFHBGLAWSA-N
MW297.36 g/mol
LogP0.70
Rot. Bonds4

About (5R)-7-oxo-3-(pyrazin-2-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(5R)-7-oxo-3-(pyrazin-2-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70486622) has the molecular formula C11H11N3O3S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is (5R)-7-oxo-3-(pyrazin-2-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-7-oxo-3-(pyrazin-2-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70486622
Molecular FormulaC11H11N3O3S2
Molecular Weight297.36 g/mol
Exact Mass297.02
IUPAC Name(5R)-7-oxo-3-(pyrazin-2-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESO=C1C[C@H]2SC(CSc3cnccn3)(C(=O)O)CN12
InChIInChI=1S/C11H11N3O3S2/c15-8-3-9-14(8)5-11(19-9,10(16)17)6-18-7-4-12-1-2-13-7/h1-2,4,9H,3,5-6H2,(H,16,17)/t9-,11?/m1/s1
InChIKeyCOEJOZJBDZVBKE-BFHBGLAWSA-N
XLogP0.70
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-oxo-3-(pyrazin-2-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R)-7-oxo-3-(pyrazin-2-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70486622) is (5R)-7-oxo-3-(pyrazin-2-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R)-7-oxo-3-(pyrazin-2-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R)-7-oxo-3-(pyrazin-2-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is O=C1C[C@H]2SC(CSc3cnccn3)(C(=O)O)CN12.
What is the InChIKey of (5R)-7-oxo-3-(pyrazin-2-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is COEJOZJBDZVBKE-BFHBGLAWSA-N. The full InChI is InChI=1S/C11H11N3O3S2/c15-8-3-9-14(8)5-11(19-9,10(16)17)6-18-7-4-12-1-2-13-7/h1-2,4,9H,3,5-6H2,(H,16,17)/t9-,11?/m1/s1.
What are the key properties of (5R)-7-oxo-3-(pyrazin-2-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R)-7-oxo-3-(pyrazin-2-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-oxo-3-(pyrazin-2-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70486622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).