methyl (6R,7R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H14N2O5S — CID 10861260

IUPACmethyl (6R,7R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(C)CS[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N12
InChIInChI=1S/C17H14N2O5S/c1-8-7-25-16-12(15(22)19(16)11(8)17(23)24-2)18-13(20)9-5-3-4-6-10(9)14(18)21/h3-6,12,16H,7H2,1-2H3/t12-,16-/m1/s1
InChIKeyPBRCJCQXPAJPEL-MLGOLLRUSA-N
MW358.38 g/mol
LogP1.01
Rot. Bonds2

About methyl (6R,7R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6R,7R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10861260) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is methyl (6R,7R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID10861260
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Namemethyl (6R,7R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(C)CS[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N12
InChIInChI=1S/C17H14N2O5S/c1-8-7-25-16-12(15(22)19(16)11(8)17(23)24-2)18-13(20)9-5-3-4-6-10(9)14(18)21/h3-6,12,16H,7H2,1-2H3/t12-,16-/m1/s1
InChIKeyPBRCJCQXPAJPEL-MLGOLLRUSA-N
XLogP1.01
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,7R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (6R,7R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10861260) is methyl (6R,7R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (6R,7R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (6R,7R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(C)CS[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N12.
What is the InChIKey of methyl (6R,7R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is PBRCJCQXPAJPEL-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-8-7-25-16-12(15(22)19(16)11(8)17(23)24-2)18-13(20)9-5-3-4-6-10(9)14(18)21/h3-6,12,16H,7H2,1-2H3/t12-,16-/m1/s1.
What are the key properties of methyl (6R,7R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl (6R,7R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 358.38 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10861260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).