3-(acetyloxymethyl)-8-oxo-7-[[2-(2H-thiopyran-6-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H18N2O6S2 — CID 143083331

About 3-(acetyloxymethyl)-8-oxo-7-[[2-(2H-thiopyran-6-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-8-oxo-7-[[2-(2H-thiopyran-6-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 143083331) has the molecular formula C17H18N2O6S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-8-oxo-7-[[2-(2H-thiopyran-6-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-8-oxo-7-[[2-(2H-thiopyran-6-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 143083331
• Molecular Formula: C17H18N2O6S2
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.06
• IUPAC Name: 3-(acetyloxymethyl)-8-oxo-7-[[2-(2H-thiopyran-6-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CC3=CC=CCS3)C2SC1
• InChI: InChI=1S/C17H18N2O6S2/c1-9(20)25-7-10-8-27-16-13(15(22)19(16)14(10)17(23)24)18-12(21)6-11-4-2-3-5-26-11/h2-4,13,16H,5-8H2,1H3,(H,18,21)(H,23,24)
• InChIKey: PHVOUPPKHNYDAI-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-8-oxo-7-[[2-(2H-thiopyran-6-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(acetyloxymethyl)-8-oxo-7-[[2-(2H-thiopyran-6-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 143083331) is 3-(acetyloxymethyl)-8-oxo-7-[[2-(2H-thiopyran-6-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-(acetyloxymethyl)-8-oxo-7-[[2-(2H-thiopyran-6-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(acetyloxymethyl)-8-oxo-7-[[2-(2H-thiopyran-6-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CC3=CC=CCS3)C2SC1.

What is the InChIKey of 3-(acetyloxymethyl)-8-oxo-7-[[2-(2H-thiopyran-6-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PHVOUPPKHNYDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S2/c1-9(20)25-7-10-8-27-16-13(15(22)19(16)14(10)17(23)24)18-12(21)6-11-4-2-3-5-26-11/h2-4,13,16H,5-8H2,1H3,(H,18,21)(H,23,24).

What are the key properties of 3-(acetyloxymethyl)-8-oxo-7-[[2-(2H-thiopyran-6-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-(acetyloxymethyl)-8-oxo-7-[[2-(2H-thiopyran-6-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 410.47 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-8-oxo-7-[[2-(2H-thiopyran-6-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 143083331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).