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

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

(6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 170455156) has the molecular formula C16H16N2O7S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	170455156
Molecular Formula	C16H16N2O7S2
Molecular Weight	412.45 g/mol
Exact Mass	412.04
IUPAC Name	(6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CC(=O)OCC1=C(C(=O)O)[N+]2([O-])C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
InChI	InChI=1S/C16H16N2O7S2/c1-8(19)25-6-9-7-27-15-12(14(21)18(15,24)13(9)16(22)23)17-11(20)5-10-3-2-4-26-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-,18?/m1/s1
InChIKey	MIJFCPMXNIKCKO-PYKVHREBSA-N
XLogP	0.60
TPSA	132.83 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.45
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 170455156) is (6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)[N+]2([O-])C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.

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

The InChIKey is MIJFCPMXNIKCKO-PYKVHREBSA-N. The full InChI is InChI=1S/C16H16N2O7S2/c1-8(19)25-6-9-7-27-15-12(14(21)18(15,24)13(9)16(22)23)17-11(20)5-10-3-2-4-26-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-,18?/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 412.45 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 170455156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).