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

C13H13NO6S3 — CID 56610031

IUPAC[(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfinylthiophen-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)S[C@@H]2CC(=O)N12
InChIInChI=1S/C13H13NO6S3/c1-6(15)19-11(17)10-12(22-9-5-8(16)14(9)10)20-7-3-4-21-13(7)23(2)18/h3-4,6,9,15H,5H2,1-2H3/t6-,9-,23?/m1/s1
InChIKeyCRVKDUBOFHXZSE-UKWGJMPCSA-N
MW375.45 g/mol
LogP1.22
Rot. Bonds5

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

[(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 56610031) has the molecular formula C13H13NO6S3 and a molecular weight of 375.45 g/mol. Its IUPAC name is [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfinylthiophen-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-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID56610031
Molecular FormulaC13H13NO6S3
Molecular Weight375.45 g/mol
Exact Mass374.99
IUPAC Name[(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfinylthiophen-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)S[C@@H]2CC(=O)N12
InChIInChI=1S/C13H13NO6S3/c1-6(15)19-11(17)10-12(22-9-5-8(16)14(9)10)20-7-3-4-21-13(7)23(2)18/h3-4,6,9,15H,5H2,1-2H3/t6-,9-,23?/m1/s1
InChIKeyCRVKDUBOFHXZSE-UKWGJMPCSA-N
XLogP1.22
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfinylthiophen-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-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 56610031) is [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfinylthiophen-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-methylsulfinylthiophen-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-methylsulfinylthiophen-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)S[C@@H]2CC(=O)N12.
What is the InChIKey of [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is CRVKDUBOFHXZSE-UKWGJMPCSA-N. The full InChI is InChI=1S/C13H13NO6S3/c1-6(15)19-11(17)10-12(22-9-5-8(16)14(9)10)20-7-3-4-21-13(7)23(2)18/h3-4,6,9,15H,5H2,1-2H3/t6-,9-,23?/m1/s1.
What are the key properties of [(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
[(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 1.22, 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-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 56610031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).