2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C16H16BrCl3N2O4S2 — CID 54443177

About 2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54443177) has the molecular formula C16H16BrCl3N2O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 54443177
• Molecular Formula: C16H16BrCl3N2O4S2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 547.88
• IUPAC Name: 2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(CBr)S[C@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C16H16BrCl3N2O4S2/c1-15(6-17)11(14(25)26-7-16(18,19)20)22-12(24)10(13(22)28-15)21-9(23)5-8-3-2-4-27-8/h2-4,10-11,13H,5-7H2,1H3,(H,21,23)/t10?,11?,13-,15?/m0/s1
• InChIKey: WPOVMGGSTCERMJ-FZKGLKAHSA-N
• XLogP: 3.13
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	3.13
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 2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54443177) is 2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(CBr)S[C@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of 2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is WPOVMGGSTCERMJ-FZKGLKAHSA-N. The full InChI is InChI=1S/C16H16BrCl3N2O4S2/c1-15(6-17)11(14(25)26-7-16(18,19)20)22-12(24)10(13(22)28-15)21-9(23)5-8-3-2-4-27-8/h2-4,10-11,13H,5-7H2,1H3,(H,21,23)/t10?,11?,13-,15?/m0/s1.

What are the key properties of 2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 550.71 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54443177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).