[2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate

C22H17F2NO3S — CID 8660745

About [2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate

[2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate (PubChem CID 8660745) has the molecular formula C22H17F2NO3S and a molecular weight of 413.45 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate.

Molecular Properties

• Compound Name: [2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
• PubChem CID: 8660745
• Molecular Formula: C22H17F2NO3S
• Molecular Weight: 413.45 g/mol
• Exact Mass: 413.09
• IUPAC Name: [2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
• SMILES: Cc1cccc(/C=C(/C(=O)OCC(=O)Nc2c(F)cccc2F)c2cccs2)c1
• InChI: InChI=1S/C22H17F2NO3S/c1-14-5-2-6-15(11-14)12-16(19-9-4-10-29-19)22(27)28-13-20(26)25-21-17(23)7-3-8-18(21)24/h2-12H,13H2,1H3,(H,25,26)/b16-12+
• InChIKey: HPSPCRXNTWBMKC-FOWTUZBSSA-N
• XLogP: 5.06
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.45
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?

The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate (CID 8660745) is [2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate.

What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?

The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate is Cc1cccc(/C=C(/C(=O)OCC(=O)Nc2c(F)cccc2F)c2cccs2)c1.

What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?

The InChIKey is HPSPCRXNTWBMKC-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H17F2NO3S/c1-14-5-2-6-15(11-14)12-16(19-9-4-10-29-19)22(27)28-13-20(26)25-21-17(23)7-3-8-18(21)24/h2-12H,13H2,1H3,(H,25,26)/b16-12+.

What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?

[2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate has a molecular weight of 413.45 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8660745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).