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

C13H13NO5S3 — CID 56625960

IUPAC[(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfanylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCSc1sccc1OC1=C(C(=O)O[C@H](C)O)N2C(=O)C[C@H]2S1
InChIInChI=1S/C13H13NO5S3/c1-6(15)18-11(17)10-12(22-9-5-8(16)14(9)10)19-7-3-4-21-13(7)20-2/h3-4,6,9,15H,5H2,1-2H3/t6-,9-/m1/s1
InChIKeyMWMMHBJCQWXSOR-HZGVNTEJSA-N
MW359.45 g/mol
LogP2.20
Rot. Bonds5

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

[(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfanylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 56625960) has the molecular formula C13H13NO5S3 and a molecular weight of 359.45 g/mol. Its IUPAC name is [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfanylthiophen-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-methylsulfanylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID56625960
Molecular FormulaC13H13NO5S3
Molecular Weight359.45 g/mol
Exact Mass359.00
IUPAC Name[(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfanylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCSc1sccc1OC1=C(C(=O)O[C@H](C)O)N2C(=O)C[C@H]2S1
InChIInChI=1S/C13H13NO5S3/c1-6(15)18-11(17)10-12(22-9-5-8(16)14(9)10)19-7-3-4-21-13(7)20-2/h3-4,6,9,15H,5H2,1-2H3/t6-,9-/m1/s1
InChIKeyMWMMHBJCQWXSOR-HZGVNTEJSA-N
XLogP2.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methylsulfanylthiophen-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-methylsulfanylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 56625960) is [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfanylthiophen-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-methylsulfanylthiophen-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-methylsulfanylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CSc1sccc1OC1=C(C(=O)O[C@H](C)O)N2C(=O)C[C@H]2S1.
What is the InChIKey of [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfanylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is MWMMHBJCQWXSOR-HZGVNTEJSA-N. The full InChI is InChI=1S/C13H13NO5S3/c1-6(15)18-11(17)10-12(22-9-5-8(16)14(9)10)19-7-3-4-21-13(7)20-2/h3-4,6,9,15H,5H2,1-2H3/t6-,9-/m1/s1.
What are the key properties of [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfanylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
[(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfanylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfanylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 56625960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).