benzhydryl 3-(acetyloxymethyl)-7-(2,6-dioxopiperidin-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H26N2O7S — CID 11444012

About benzhydryl 3-(acetyloxymethyl)-7-(2,6-dioxopiperidin-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 3-(acetyloxymethyl)-7-(2,6-dioxopiperidin-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 11444012) has the molecular formula C28H26N2O7S and a molecular weight of 534.59 g/mol. Its IUPAC name is benzhydryl 3-(acetyloxymethyl)-7-(2,6-dioxopiperidin-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 3-(acetyloxymethyl)-7-(2,6-dioxopiperidin-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 11444012
• Molecular Formula: C28H26N2O7S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.15
• IUPAC Name: benzhydryl 3-(acetyloxymethyl)-7-(2,6-dioxopiperidin-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N3C(=O)CCCC3=O)C2SC1
• InChI: InChI=1S/C28H26N2O7S/c1-17(31)36-15-20-16-38-27-24(29-21(32)13-8-14-22(29)33)26(34)30(27)23(20)28(35)37-25(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,24-25,27H,8,13-16H2,1H3
• InChIKey: WNEWHZKFPNQRIN-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 110.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzhydryl 3-(acetyloxymethyl)-7-(2,6-dioxopiperidin-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 11444012) is benzhydryl 3-(acetyloxymethyl)-7-(2,6-dioxopiperidin-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl 3-(acetyloxymethyl)-7-(2,6-dioxopiperidin-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N3C(=O)CCCC3=O)C2SC1.

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

The InChIKey is WNEWHZKFPNQRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7S/c1-17(31)36-15-20-16-38-27-24(29-21(32)13-8-14-22(29)33)26(34)30(27)23(20)28(35)37-25(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,24-25,27H,8,13-16H2,1H3.

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

benzhydryl 3-(acetyloxymethyl)-7-(2,6-dioxopiperidin-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 534.59 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-(acetyloxymethyl)-7-(2,6-dioxopiperidin-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11444012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).