[(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C13H13NO7S3 — CID 56627571

IUPAC[(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@H](O)OC(=O)C1=C(Oc2ccsc2S(C)(=O)=O)S[C@@H]2CC(=O)N12
InChIInChI=1S/C13H13NO7S3/c1-6(15)20-11(17)10-12(23-9-5-8(16)14(9)10)21-7-3-4-22-13(7)24(2,18)19/h3-4,6,9,15H,5H2,1-2H3/t6-,9-/m1/s1
InChIKeyKFKIMKKZOQVJIE-HZGVNTEJSA-N
MW391.45 g/mol
LogP0.89
Rot. Bonds5

About [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

[(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 56627571) has the molecular formula C13H13NO7S3 and a molecular weight of 391.45 g/mol. Its IUPAC name is [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID56627571
Molecular FormulaC13H13NO7S3
Molecular Weight391.45 g/mol
Exact Mass390.99
IUPAC Name[(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@H](O)OC(=O)C1=C(Oc2ccsc2S(C)(=O)=O)S[C@@H]2CC(=O)N12
InChIInChI=1S/C13H13NO7S3/c1-6(15)20-11(17)10-12(23-9-5-8(16)14(9)10)21-7-3-4-22-13(7)24(2,18)19/h3-4,6,9,15H,5H2,1-2H3/t6-,9-/m1/s1
InChIKeyKFKIMKKZOQVJIE-HZGVNTEJSA-N
XLogP0.89
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 56627571) is [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@H](O)OC(=O)C1=C(Oc2ccsc2S(C)(=O)=O)S[C@@H]2CC(=O)N12.
What is the InChIKey of [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is KFKIMKKZOQVJIE-HZGVNTEJSA-N. The full InChI is InChI=1S/C13H13NO7S3/c1-6(15)20-11(17)10-12(23-9-5-8(16)14(9)10)21-7-3-4-22-13(7)24(2,18)19/h3-4,6,9,15H,5H2,1-2H3/t6-,9-/m1/s1.
What are the key properties of [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
[(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 56627571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).