1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]butane-1,4-dione

C25H20FNO5S — CID 147206049

About 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]butane-1,4-dione

1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]butane-1,4-dione (PubChem CID 147206049) has the molecular formula C25H20FNO5S and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]butane-1,4-dione
• PubChem CID: 147206049
• Molecular Formula: C25H20FNO5S
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.10
• IUPAC Name: 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]butane-1,4-dione
• SMILES: O=C(CCC(=O)c1cccc(-c2csc3c(F)cccc23)n1)c1ccc(OCCO)c(O)c1
• InChI: InChI=1S/C25H20FNO5S/c26-18-4-1-3-16-17(14-33-25(16)18)19-5-2-6-20(27-19)22(30)9-8-21(29)15-7-10-24(23(31)13-15)32-12-11-28/h1-7,10,13-14,28,31H,8-9,11-12H2
• InChIKey: CEHFASXBNZWVBM-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]butane-1,4-dione?

The IUPAC name of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]butane-1,4-dione (CID 147206049) is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]butane-1,4-dione.

What is the SMILES notation for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]butane-1,4-dione?

The canonical SMILES for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]butane-1,4-dione is O=C(CCC(=O)c1cccc(-c2csc3c(F)cccc23)n1)c1ccc(OCCO)c(O)c1.

What is the InChIKey of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]butane-1,4-dione?

The InChIKey is CEHFASXBNZWVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO5S/c26-18-4-1-3-16-17(14-33-25(16)18)19-5-2-6-20(27-19)22(30)9-8-21(29)15-7-10-24(23(31)13-15)32-12-11-28/h1-7,10,13-14,28,31H,8-9,11-12H2.

What are the key properties of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]butane-1,4-dione?

1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]butane-1,4-dione has a molecular weight of 465.50 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]butane-1,4-dione is sourced from PubChem (CID 147206049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).