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

C27H26N2O7S3 — CID 88815884

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

benzhydryl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 88815884) has the molecular formula C27H26N2O7S3 and a molecular weight of 586.71 g/mol. Its IUPAC name is benzhydryl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 88815884
• Molecular Formula: C27H26N2O7S3
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.09
• IUPAC Name: benzhydryl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CS(=O)(=O)OC1(C(=O)OC(c2ccccc2)c2ccccc2)CS[C@@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1
• InChI: InChI=1S/C27H26N2O7S3/c1-39(33,34)36-27(26(32)35-23(18-9-4-2-5-10-18)19-11-6-3-7-12-19)16-29-24(31)22(25(29)38-17-27)28-21(30)15-20-13-8-14-37-20/h2-14,22-23,25H,15-17H2,1H3,(H,28,30)/t22?,25-,27?/m1/s1
• InChIKey: ODOYQTXARRCZSC-BDPYJCKOSA-N
• XLogP: 2.74
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	2.74
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-methylsulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 88815884) is benzhydryl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

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

The canonical SMILES for benzhydryl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CS(=O)(=O)OC1(C(=O)OC(c2ccccc2)c2ccccc2)CS[C@@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1.

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

The InChIKey is ODOYQTXARRCZSC-BDPYJCKOSA-N. The full InChI is InChI=1S/C27H26N2O7S3/c1-39(33,34)36-27(26(32)35-23(18-9-4-2-5-10-18)19-11-6-3-7-12-19)16-29-24(31)22(25(29)38-17-27)28-21(30)15-20-13-8-14-37-20/h2-14,22-23,25H,15-17H2,1H3,(H,28,30)/t22?,25-,27?/m1/s1.

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

benzhydryl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 586.71 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 88815884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).