benzhydryl (6R)-3-(4-methylphenyl)sulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H28N2O7S3 — CID 88815852

About benzhydryl (6R)-3-(4-methylphenyl)sulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-(4-methylphenyl)sulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88815852) has the molecular formula C33H28N2O7S3 and a molecular weight of 660.80 g/mol. Its IUPAC name is benzhydryl (6R)-3-(4-methylphenyl)sulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-(4-methylphenyl)sulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88815852
• Molecular Formula: C33H28N2O7S3
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.11
• IUPAC Name: benzhydryl (6R)-3-(4-methylphenyl)sulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)OC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)Cc4cccs4)[C@H]3SC2)cc1
• InChI: InChI=1S/C33H28N2O7S3/c1-21-14-16-25(17-15-21)45(39,40)42-26-20-44-32-28(34-27(36)19-24-13-8-18-43-24)31(37)35(32)29(26)33(38)41-30(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-18,28,30,32H,19-20H2,1H3,(H,34,36)/t28?,32-/m1/s1
• InChIKey: HKJPIBFJHUNQRU-VCHQGTEKSA-N
• XLogP: 4.95
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.80
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-(4-methylphenyl)sulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-3-(4-methylphenyl)sulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88815852) is benzhydryl (6R)-3-(4-methylphenyl)sulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-(4-methylphenyl)sulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-(4-methylphenyl)sulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1ccc(S(=O)(=O)OC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)Cc4cccs4)[C@H]3SC2)cc1.

What is the InChIKey of benzhydryl (6R)-3-(4-methylphenyl)sulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HKJPIBFJHUNQRU-VCHQGTEKSA-N. The full InChI is InChI=1S/C33H28N2O7S3/c1-21-14-16-25(17-15-21)45(39,40)42-26-20-44-32-28(34-27(36)19-24-13-8-18-43-24)31(37)35(32)29(26)33(38)41-30(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-18,28,30,32H,19-20H2,1H3,(H,34,36)/t28?,32-/m1/s1.

What are the key properties of benzhydryl (6R)-3-(4-methylphenyl)sulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-3-(4-methylphenyl)sulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 660.80 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-(4-methylphenyl)sulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88815852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).