2,2,2-trichloroethyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate

C16H16Cl4N2O5S2 — CID 21314484

About 2,2,2-trichloroethyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate

2,2,2-trichloroethyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 21314484) has the molecular formula C16H16Cl4N2O5S2 and a molecular weight of 522.26 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
• PubChem CID: 21314484
• Molecular Formula: C16H16Cl4N2O5S2
• Molecular Weight: 522.26 g/mol
• Exact Mass: 519.93
• IUPAC Name: 2,2,2-trichloroethyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
• SMILES: C=C(C)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(NC(=O)Cc2cccs2)C1S(=O)Cl
• InChI: InChI=1S/C16H16Cl4N2O5S2/c1-8(2)12(15(25)27-7-16(17,18)19)22-13(24)11(14(22)29(20)26)21-10(23)6-9-4-3-5-28-9/h3-5,11-12,14H,1,6-7H2,2H3,(H,21,23)
• InChIKey: RLMFDIJSWMDLEQ-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.26
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?

The IUPAC name of 2,2,2-trichloroethyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate (CID 21314484) is 2,2,2-trichloroethyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate.

What is the SMILES notation for 2,2,2-trichloroethyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?

The canonical SMILES for 2,2,2-trichloroethyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(NC(=O)Cc2cccs2)C1S(=O)Cl.

What is the InChIKey of 2,2,2-trichloroethyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?

The InChIKey is RLMFDIJSWMDLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl4N2O5S2/c1-8(2)12(15(25)27-7-16(17,18)19)22-13(24)11(14(22)29(20)26)21-10(23)6-9-4-3-5-28-9/h3-5,11-12,14H,1,6-7H2,2H3,(H,21,23).

What are the key properties of 2,2,2-trichloroethyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?

2,2,2-trichloroethyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 522.26 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 21314484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).