benzhydryl (6R)-7-formamido-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H23N3O4S2 — CID 88528724

About benzhydryl (6R)-7-formamido-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-7-formamido-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88528724) has the molecular formula C28H23N3O4S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is benzhydryl (6R)-7-formamido-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-formamido-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88528724
• Molecular Formula: C28H23N3O4S2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.11
• IUPAC Name: benzhydryl (6R)-7-formamido-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=CNC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(S/C=C/c3ccccn3)CS[C@H]12
• InChI: InChI=1S/C28H23N3O4S2/c32-18-30-23-26(33)31-24(22(17-37-27(23)31)36-16-14-21-13-7-8-15-29-21)28(34)35-25(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16,18,23,25,27H,17H2,(H,30,32)/b16-14+/t23?,27-/m1/s1
• InChIKey: GFVGFBBZAGEXFL-QPPZPGDDSA-N
• XLogP: 4.36
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-formamido-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-7-formamido-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88528724) is benzhydryl (6R)-7-formamido-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-formamido-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-formamido-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=CNC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(S/C=C/c3ccccn3)CS[C@H]12.

What is the InChIKey of benzhydryl (6R)-7-formamido-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GFVGFBBZAGEXFL-QPPZPGDDSA-N. The full InChI is InChI=1S/C28H23N3O4S2/c32-18-30-23-26(33)31-24(22(17-37-27(23)31)36-16-14-21-13-7-8-15-29-21)28(34)35-25(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16,18,23,25,27H,17H2,(H,30,32)/b16-14+/t23?,27-/m1/s1.

What are the key properties of benzhydryl (6R)-7-formamido-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-7-formamido-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-formamido-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88528724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).