2,2,2-trichloroethyl (6S)-3-hydroxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C15H13Cl3N2O6S2 — CID 70614773

About 2,2,2-trichloroethyl (6S)-3-hydroxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2,2-trichloroethyl (6S)-3-hydroxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70614773) has the molecular formula C15H13Cl3N2O6S2 and a molecular weight of 487.77 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6S)-3-hydroxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (6S)-3-hydroxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70614773
• Molecular Formula: C15H13Cl3N2O6S2
• Molecular Weight: 487.77 g/mol
• Exact Mass: 485.93
• IUPAC Name: 2,2,2-trichloroethyl (6S)-3-hydroxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C(O)CS(=O)[C@@H]12
• InChI: InChI=1S/C15H13Cl3N2O6S2/c16-15(17,18)6-26-14(24)11-8(21)5-28(25)13-10(12(23)20(11)13)19-9(22)4-7-2-1-3-27-7/h1-3,10,13,21H,4-6H2,(H,19,22)/t10?,13-,28?/m0/s1
• InChIKey: NDGNIKMMIIFKIM-QSHXMIHDSA-N
• XLogP: 1.39
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.77
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (6S)-3-hydroxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (6S)-3-hydroxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70614773) is 2,2,2-trichloroethyl (6S)-3-hydroxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (6S)-3-hydroxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (6S)-3-hydroxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C(O)CS(=O)[C@@H]12.

What is the InChIKey of 2,2,2-trichloroethyl (6S)-3-hydroxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NDGNIKMMIIFKIM-QSHXMIHDSA-N. The full InChI is InChI=1S/C15H13Cl3N2O6S2/c16-15(17,18)6-26-14(24)11-8(21)5-28(25)13-10(12(23)20(11)13)19-9(22)4-7-2-1-3-27-7/h1-3,10,13,21H,4-6H2,(H,19,22)/t10?,13-,28?/m0/s1.

What are the key properties of 2,2,2-trichloroethyl (6S)-3-hydroxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2,2-trichloroethyl (6S)-3-hydroxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 487.77 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (6S)-3-hydroxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70614773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).