methyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C17H14Br2N2O7S — CID 23253678

IUPACmethyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2S(=O)(=O)C[C@@]1(Br)CBr
InChIInChI=1S/C17H14Br2N2O7S/c1-28-16(25)11-17(19,6-18)7-29(26,27)15-10(14(24)21(11)15)20-12(22)8-4-2-3-5-9(8)13(20)23/h2-5,10-11,15H,6-7H2,1H3/t10-,11+,15-,17+/m1/s1
InChIKeyUEMBFKKAINIBEK-ROIUPPMCSA-N
MW550.18 g/mol
LogP0.32
Rot. Bonds3

About methyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

methyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 23253678) has the molecular formula C17H14Br2N2O7S and a molecular weight of 550.18 g/mol. Its IUPAC name is methyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID23253678
Molecular FormulaC17H14Br2N2O7S
Molecular Weight550.18 g/mol
Exact Mass547.89
IUPAC Namemethyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2S(=O)(=O)C[C@@]1(Br)CBr
InChIInChI=1S/C17H14Br2N2O7S/c1-28-16(25)11-17(19,6-18)7-29(26,27)15-10(14(24)21(11)15)20-12(22)8-4-2-3-5-9(8)13(20)23/h2-5,10-11,15H,6-7H2,1H3/t10-,11+,15-,17+/m1/s1
InChIKeyUEMBFKKAINIBEK-ROIUPPMCSA-N
XLogP0.32
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.18
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of methyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 23253678) is methyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is COC(=O)[C@@H]1N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2S(=O)(=O)C[C@@]1(Br)CBr.
What is the InChIKey of methyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is UEMBFKKAINIBEK-ROIUPPMCSA-N. The full InChI is InChI=1S/C17H14Br2N2O7S/c1-28-16(25)11-17(19,6-18)7-29(26,27)15-10(14(24)21(11)15)20-12(22)8-4-2-3-5-9(8)13(20)23/h2-5,10-11,15H,6-7H2,1H3/t10-,11+,15-,17+/m1/s1.
What are the key properties of methyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
methyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 550.18 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 23253678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).