(E)-3-[4-[[6-hydroxy-2-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C24H16F3NO5S — CID 90372452

About (E)-3-[4-[[6-hydroxy-2-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[[6-hydroxy-2-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 90372452) has the molecular formula C24H16F3NO5S and a molecular weight of 487.46 g/mol. Its IUPAC name is (E)-3-[4-[[6-hydroxy-2-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[6-hydroxy-2-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
• PubChem CID: 90372452
• Molecular Formula: C24H16F3NO5S
• Molecular Weight: 487.46 g/mol
• Exact Mass: 487.07
• IUPAC Name: (E)-3-[4-[[6-hydroxy-2-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
• SMILES: COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C(F)(F)F)n1
• InChI: InChI=1S/C24H16F3NO5S/c1-32-19-10-9-17(23(28-19)24(25,26)27)22-21(16-8-5-14(29)12-18(16)34-22)33-15-6-2-13(3-7-15)4-11-20(30)31/h2-12,29H,1H3,(H,30,31)/b11-4+
• InChIKey: MEBDKRSYJVAHQF-NYYWCZLTSA-N
• XLogP: 6.59
• TPSA: 88.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.46
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[6-hydroxy-2-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[6-hydroxy-2-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 90372452) is (E)-3-[4-[[6-hydroxy-2-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[[6-hydroxy-2-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C(F)(F)F)n1.

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

The InChIKey is MEBDKRSYJVAHQF-NYYWCZLTSA-N. The full InChI is InChI=1S/C24H16F3NO5S/c1-32-19-10-9-17(23(28-19)24(25,26)27)22-21(16-8-5-14(29)12-18(16)34-22)33-15-6-2-13(3-7-15)4-11-20(30)31/h2-12,29H,1H3,(H,30,31)/b11-4+.

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

(E)-3-[4-[[6-hydroxy-2-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 487.46 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[6-hydroxy-2-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90372452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).