benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C33H28N2O5S3 — CID 88843515

About benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 88843515) has the molecular formula C33H28N2O5S3 and a molecular weight of 628.80 g/mol. Its IUPAC name is benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 88843515
• Molecular Formula: C33H28N2O5S3
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.12
• IUPAC Name: benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CC(=O)N(c1cccs1)C1C(=O)N2CC(C(=O)OC(c3ccccc3)c3ccccc3)(C(=O)Sc3ccccc3)CS[C@H]12
• InChI: InChI=1S/C33H28N2O5S3/c1-22(36)35(26-18-11-19-41-26)27-29(37)34-20-33(21-42-30(27)34,32(39)43-25-16-9-4-10-17-25)31(38)40-28(23-12-5-2-6-13-23)24-14-7-3-8-15-24/h2-19,27-28,30H,20-21H2,1H3/t27?,30-,33?/m1/s1
• InChIKey: UAJBCECYJFUKAT-TXIALNMSSA-N
• XLogP: 6.02
• TPSA: 83.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 88843515) is benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(=O)N(c1cccs1)C1C(=O)N2CC(C(=O)OC(c3ccccc3)c3ccccc3)(C(=O)Sc3ccccc3)CS[C@H]12.

What is the InChIKey of benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is UAJBCECYJFUKAT-TXIALNMSSA-N. The full InChI is InChI=1S/C33H28N2O5S3/c1-22(36)35(26-18-11-19-41-26)27-29(37)34-20-33(21-42-30(27)34,32(39)43-25-16-9-4-10-17-25)31(38)40-28(23-12-5-2-6-13-23)24-14-7-3-8-15-24/h2-19,27-28,30H,20-21H2,1H3/t27?,30-,33?/m1/s1.

What are the key properties of benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 628.80 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 88843515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).