[3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate

C20H16F3NO3S — CID 146390863

About [3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate

[3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate (PubChem CID 146390863) has the molecular formula C20H16F3NO3S and a molecular weight of 407.41 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate.

Molecular Properties

• Compound Name: [3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate
• PubChem CID: 146390863
• Molecular Formula: C20H16F3NO3S
• Molecular Weight: 407.41 g/mol
• Exact Mass: 407.08
• IUPAC Name: [3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(CSc1ccc2cc(-c3cccnc3)oc2c1)C(F)(F)F
• InChI: InChI=1S/C20H16F3NO3S/c1-2-19(25)26-11-15(20(21,22)23)12-28-16-6-5-13-8-17(27-18(13)9-16)14-4-3-7-24-10-14/h2-10,15H,1,11-12H2
• InChIKey: OMZWMVYAVHZZQY-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 52.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.41
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate?

The IUPAC name of [3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate (CID 146390863) is [3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate.

What is the SMILES notation for [3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate?

The canonical SMILES for [3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate is C=CC(=O)OCC(CSc1ccc2cc(-c3cccnc3)oc2c1)C(F)(F)F.

What is the InChIKey of [3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate?

The InChIKey is OMZWMVYAVHZZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3S/c1-2-19(25)26-11-15(20(21,22)23)12-28-16-6-5-13-8-17(27-18(13)9-16)14-4-3-7-24-10-14/h2-10,15H,1,11-12H2.

What are the key properties of [3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate?

[3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate has a molecular weight of 407.41 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate is sourced from PubChem (CID 146390863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).