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

C15H16N2O7S3 — CID 22798291

IUPAC(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-sulfonic acid
SMILESCC(=O)OCC1=C(S(=O)(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@@H]2SC1
InChIInChI=1S/C15H16N2O7S3/c1-8(18)24-6-9-7-26-14-12(13(20)17(14)15(9)27(21,22)23)16-11(19)5-10-3-2-4-25-10/h2-4,12,14H,5-7H2,1H3,(H,16,19)(H,21,22,23)/t12-,14+/m1/s1
InChIKeyMBQUWMUPPNEJNY-OCCSQVGLSA-N
MW432.50 g/mol
LogP0.35
Rot. Bonds6

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

(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-sulfonic acid (PubChem CID 22798291) has the molecular formula C15H16N2O7S3 and a molecular weight of 432.50 g/mol. Its IUPAC name is (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-sulfonic acid.

Molecular Properties

Compound Name(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-sulfonic acid
PubChem CID22798291
Molecular FormulaC15H16N2O7S3
Molecular Weight432.50 g/mol
Exact Mass432.01
IUPAC Name(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-sulfonic acid
SMILESCC(=O)OCC1=C(S(=O)(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@@H]2SC1
InChIInChI=1S/C15H16N2O7S3/c1-8(18)24-6-9-7-26-14-12(13(20)17(14)15(9)27(21,22)23)16-11(19)5-10-3-2-4-25-10/h2-4,12,14H,5-7H2,1H3,(H,16,19)(H,21,22,23)/t12-,14+/m1/s1
InChIKeyMBQUWMUPPNEJNY-OCCSQVGLSA-N
XLogP0.35
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-sulfonic acid with MolForge

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Related Compounds

(6S)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22793888
3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 2670
[(6S,7S)-2-dimethoxyphosphoryl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 22798302
sodium [(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-methoxyphosphinate
CID 88819579
(1-methoxy-1,3-dioxobutan-2-yl) (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70631498
3-(2-methylpropanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21329437
(6S,7S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524612
(6R)-3-(butanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70603417
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(thiophen-2-ylmethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794671
(6R,7R)-3-(ethoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131710127
ethyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154980024
(6R,7R)-3-(3-ethoxy-3-oxopropyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154426209

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-sulfonic acid?
The IUPAC name of (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-sulfonic acid (CID 22798291) is (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-sulfonic acid.
What is the SMILES notation for (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-sulfonic acid?
The canonical SMILES for (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-sulfonic acid is CC(=O)OCC1=C(S(=O)(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@@H]2SC1.
What is the InChIKey of (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-sulfonic acid?
The InChIKey is MBQUWMUPPNEJNY-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H16N2O7S3/c1-8(18)24-6-9-7-26-14-12(13(20)17(14)15(9)27(21,22)23)16-11(19)5-10-3-2-4-25-10/h2-4,12,14H,5-7H2,1H3,(H,16,19)(H,21,22,23)/t12-,14+/m1/s1.
What are the key properties of (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-sulfonic acid?
(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-sulfonic acid has a molecular weight of 432.50 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-sulfonic acid is sourced from PubChem (CID 22798291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).