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

C27H23ClN2O4S2 — CID 54508602

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

benzhydryl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54508602) has the molecular formula C27H23ClN2O4S2 and a molecular weight of 539.08 g/mol. Its IUPAC name is benzhydryl (6S,7R)-3-(chloromethyl)-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 (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54508602
• Molecular Formula: C27H23ClN2O4S2
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.08
• IUPAC Name: benzhydryl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CCl)CS[C@@H]12
• InChI: InChI=1S/C27H23ClN2O4S2/c28-15-19-16-36-26-22(29-21(31)14-20-12-7-13-35-20)25(32)30(26)23(19)27(33)34-24(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,22,24,26H,14-16H2,(H,29,31)/t22-,26+/m1/s1
• InChIKey: YHMWMVYUTQFAFS-GJZUVCINSA-N
• XLogP: 4.52
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7R)-3-(chloromethyl)-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 (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54508602) is benzhydryl (6S,7R)-3-(chloromethyl)-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 (6S,7R)-3-(chloromethyl)-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 (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CCl)CS[C@@H]12.

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

The InChIKey is YHMWMVYUTQFAFS-GJZUVCINSA-N. The full InChI is InChI=1S/C27H23ClN2O4S2/c28-15-19-16-36-26-22(29-21(31)14-20-12-7-13-35-20)25(32)30(26)23(19)27(33)34-24(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,22,24,26H,14-16H2,(H,29,31)/t22-,26+/m1/s1.

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

benzhydryl (6S,7R)-3-(chloromethyl)-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 539.08 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-3-(chloromethyl)-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 54508602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).