2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H17Cl3N2O7S2 — CID 18595345

About 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18595345) has the molecular formula C18H17Cl3N2O7S2 and a molecular weight of 543.83 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 18595345
• Molecular Formula: C18H17Cl3N2O7S2
• Molecular Weight: 543.83 g/mol
• Exact Mass: 541.95
• IUPAC Name: 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2S(=O)C1
• InChI: InChI=1S/C18H17Cl3N2O7S2/c1-9(24)29-6-10-7-32(28)16-13(22-12(25)5-11-3-2-4-31-11)15(26)23(16)14(10)17(27)30-8-18(19,20)21/h2-4,13,16H,5-8H2,1H3,(H,22,25)/t13?,16-,32?/m0/s1
• InChIKey: MGCBJEHGRFVFPY-GAIQLLHQSA-N
• XLogP: 1.44
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.83
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(acetyloxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18595345) is 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2S(=O)C1.

What is the InChIKey of 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MGCBJEHGRFVFPY-GAIQLLHQSA-N. The full InChI is InChI=1S/C18H17Cl3N2O7S2/c1-9(24)29-6-10-7-32(28)16-13(22-12(25)5-11-3-2-4-31-11)15(26)23(16)14(10)17(27)30-8-18(19,20)21/h2-4,13,16H,5-8H2,1H3,(H,22,25)/t13?,16-,32?/m0/s1.

What are the key properties of 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 543.83 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18595345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).