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

C16H18N4O6S — CID 4773510

IUPAC3-(acetyloxymethyl)-7-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3ccc(C)n3)C2SC1
InChIInChI=1S/C16H18N4O6S/c1-8-3-4-19(18-8)5-11(22)17-12-14(23)20-13(16(24)25)10(6-26-9(2)21)7-27-15(12)20/h3-4,12,15H,5-7H2,1-2H3,(H,17,22)(H,24,25)
InChIKeySTUBRIDAXDFXEX-UHFFFAOYSA-N
MW394.41 g/mol
LogP-0.51
Rot. Bonds6

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

3-(acetyloxymethyl)-7-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 4773510) has the molecular formula C16H18N4O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-7-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID4773510
Molecular FormulaC16H18N4O6S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Name3-(acetyloxymethyl)-7-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3ccc(C)n3)C2SC1
InChIInChI=1S/C16H18N4O6S/c1-8-3-4-19(18-8)5-11(22)17-12-14(23)20-13(16(24)25)10(6-26-9(2)21)7-27-15(12)20/h3-4,12,15H,5-7H2,1-2H3,(H,17,22)(H,24,25)
InChIKeySTUBRIDAXDFXEX-UHFFFAOYSA-N
XLogP-0.51
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(acetyloxymethyl)-7-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

3-(acetyloxymethyl)-8-oxo-7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 3485973
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51571051
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51461577
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6S,7R)-3-(acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54386342
sodium;(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173320621
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51618742
(6S,7S)-3-(acetyloxymethyl)-7-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51599772
(6R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70626917
(6R,7S)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22819002
(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
sodium;3-(acetyloxymethyl)-7-[(2-indol-1-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173441089

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(acetyloxymethyl)-7-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 4773510) is 3-(acetyloxymethyl)-7-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-7-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(acetyloxymethyl)-7-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-8-oxo-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)Cn3ccc(C)n3)C2SC1.
What is the InChIKey of 3-(acetyloxymethyl)-7-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is STUBRIDAXDFXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6S/c1-8-3-4-19(18-8)5-11(22)17-12-14(23)20-13(16(24)25)10(6-26-9(2)21)7-27-15(12)20/h3-4,12,15H,5-7H2,1-2H3,(H,17,22)(H,24,25).
What are the key properties of 3-(acetyloxymethyl)-7-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(acetyloxymethyl)-7-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 394.41 g/mol, XLogP of -0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-7-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 4773510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).