[(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

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 CID: 56610031
• Molecular Formula: C13H13NO6S3
• Molecular Weight: 375.45 g/mol
• Exact Mass: 374.99
• 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
• SMILES: C[C@H](O)OC(=O)C1=C(Oc2ccsc2S(C)=O)S[C@@H]2CC(=O)N12
• InChI: 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
• InChIKey: CRVKDUBOFHXZSE-UKWGJMPCSA-N
• XLogP: 1.22
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.45
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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).