benzhydryl (6R,7R)-7-(dimethylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H24N2O4S — CID 70447629

About benzhydryl (6R,7R)-7-(dimethylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-(dimethylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70447629) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-(dimethylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-(dimethylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70447629
• Molecular Formula: C23H24N2O4S
• Molecular Weight: 424.52 g/mol
• Exact Mass: 424.15
• IUPAC Name: benzhydryl (6R,7R)-7-(dimethylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N(C)C)[C@H]2SC1
• InChI: InChI=1S/C23H24N2O4S/c1-24(2)19-21(26)25-18(17(28-3)14-30-22(19)25)23(27)29-20(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,19-20,22H,14H2,1-3H3/t19-,22-/m1/s1
• InChIKey: NWCIXFHCGDILAB-DENIHFKCSA-N
• XLogP: 3.02
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.52
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-(dimethylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-(dimethylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70447629) is benzhydryl (6R,7R)-7-(dimethylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-(dimethylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-(dimethylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N(C)C)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R,7R)-7-(dimethylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NWCIXFHCGDILAB-DENIHFKCSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-24(2)19-21(26)25-18(17(28-3)14-30-22(19)25)23(27)29-20(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,19-20,22H,14H2,1-3H3/t19-,22-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-(dimethylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-(dimethylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-(dimethylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70447629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).