(6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

C16H16N2O6S2 — CID 70635937

About (6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

(6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (PubChem CID 70635937) has the molecular formula C16H16N2O6S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
• PubChem CID: 70635937
• Molecular Formula: C16H16N2O6S2
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.04
• IUPAC Name: (6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
• SMILES: O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)C(C3OCCO3)=CS[C@H]12
• InChI: InChI=1S/C16H16N2O6S2/c19-10(6-8-2-1-5-25-8)17-11-13(20)18-12(15(21)22)9(7-26-14(11)18)16-23-3-4-24-16/h1-2,5,7,11-12,14,16H,3-4,6H2,(H,17,19)(H,21,22)/t11?,12?,14-/m1/s1
• InChIKey: FRXDCAAQAOGDIK-ORHYLEIMSA-N
• XLogP: 0.40
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (CID 70635937) is (6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)C(C3OCCO3)=CS[C@H]12.

What is the InChIKey of (6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?

The InChIKey is FRXDCAAQAOGDIK-ORHYLEIMSA-N. The full InChI is InChI=1S/C16H16N2O6S2/c19-10(6-8-2-1-5-25-8)17-11-13(20)18-12(15(21)22)9(7-26-14(11)18)16-23-3-4-24-16/h1-2,5,7,11-12,14,16H,3-4,6H2,(H,17,19)(H,21,22)/t11?,12?,14-/m1/s1.

What are the key properties of (6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?

(6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is sourced from PubChem (CID 70635937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).