[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C18H10ClF4NO3S — CID 16529198

About [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 16529198) has the molecular formula C18H10ClF4NO3S and a molecular weight of 431.79 g/mol. Its IUPAC name is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
• PubChem CID: 16529198
• Molecular Formula: C18H10ClF4NO3S
• Molecular Weight: 431.79 g/mol
• Exact Mass: 431.00
• IUPAC Name: [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
• SMILES: CC(OC(=O)c1sc2cc(F)ccc2c1Cl)C(=O)Nc1ccc(F)c(F)c1F
• InChI: InChI=1S/C18H10ClF4NO3S/c1-7(17(25)24-11-5-4-10(21)14(22)15(11)23)27-18(26)16-13(19)9-3-2-8(20)6-12(9)28-16/h2-7H,1H3,(H,24,25)
• InChIKey: YSLLYMXFSBBYCD-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.79
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?

The IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 16529198) is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is CC(OC(=O)c1sc2cc(F)ccc2c1Cl)C(=O)Nc1ccc(F)c(F)c1F.

What is the InChIKey of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?

The InChIKey is YSLLYMXFSBBYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF4NO3S/c1-7(17(25)24-11-5-4-10(21)14(22)15(11)23)27-18(26)16-13(19)9-3-2-8(20)6-12(9)28-16/h2-7H,1H3,(H,24,25).

What are the key properties of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?

[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 431.79 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16529198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).