(6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H13N3O3S2 — CID 54374994

About (6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54374994) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54374994
• Molecular Formula: C13H13N3O3S2
• Molecular Weight: 323.40 g/mol
• Exact Mass: 323.04
• IUPAC Name: (6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC1C(=O)N2C(C(=O)O)=C(CSc3cccnc3)CS[C@@H]12
• InChI: InChI=1S/C13H13N3O3S2/c14-9-11(17)16-10(13(18)19)7(6-21-12(9)16)5-20-8-2-1-3-15-4-8/h1-4,9,12H,5-6,14H2,(H,18,19)/t9?,12-/m0/s1
• InChIKey: UVWBKOHOELSLND-ACGXKRRESA-N
• XLogP: 0.75
• TPSA: 96.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.40
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54374994) is (6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC1C(=O)N2C(C(=O)O)=C(CSc3cccnc3)CS[C@@H]12.

What is the InChIKey of (6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UVWBKOHOELSLND-ACGXKRRESA-N. The full InChI is InChI=1S/C13H13N3O3S2/c14-9-11(17)16-10(13(18)19)7(6-21-12(9)16)5-20-8-2-1-3-15-4-8/h1-4,9,12H,5-6,14H2,(H,18,19)/t9?,12-/m0/s1.

What are the key properties of (6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 323.40 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54374994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).