(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)-3-pyridinyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C24H15F4NO4S — CID 140900253

About (E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)-3-pyridinyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)-3-pyridinyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 140900253) has the molecular formula C24H15F4NO4S and a molecular weight of 489.45 g/mol. Its IUPAC name is (E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)-3-pyridinyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)-3-pyridinyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
• PubChem CID: 140900253
• Molecular Formula: C24H15F4NO4S
• Molecular Weight: 489.45 g/mol
• Exact Mass: 489.07
• IUPAC Name: (E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)-3-pyridinyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1ccc(Oc2c(-c3cc(F)cnc3CC(F)(F)F)sc3cc(O)ccc23)cc1
• InChI: InChI=1S/C24H15F4NO4S/c25-14-9-18(19(29-12-14)11-24(26,27)28)23-22(17-7-4-15(30)10-20(17)34-23)33-16-5-1-13(2-6-16)3-8-21(31)32/h1-10,12,30H,11H2,(H,31,32)/b8-3+
• InChIKey: KMYGXZYXJYCZNI-FPYGCLRLSA-N
• XLogP: 6.80
• TPSA: 79.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
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 (E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)-3-pyridinyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)-3-pyridinyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 140900253) is (E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)-3-pyridinyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)-3-pyridinyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)-3-pyridinyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2c(-c3cc(F)cnc3CC(F)(F)F)sc3cc(O)ccc23)cc1.

What is the InChIKey of (E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)-3-pyridinyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?

The InChIKey is KMYGXZYXJYCZNI-FPYGCLRLSA-N. The full InChI is InChI=1S/C24H15F4NO4S/c25-14-9-18(19(29-12-14)11-24(26,27)28)23-22(17-7-4-15(30)10-20(17)34-23)33-16-5-1-13(2-6-16)3-8-21(31)32/h1-10,12,30H,11H2,(H,31,32)/b8-3+.

What are the key properties of (E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)-3-pyridinyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?

(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)-3-pyridinyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 489.45 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)-3-pyridinyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 140900253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).