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

C26H22FNO6S — CID 161400319

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

1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 161400319) has the molecular formula C26H22FNO6S and a molecular weight of 495.53 g/mol. Its IUPAC name is 1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
• PubChem CID: 161400319
• Molecular Formula: C26H22FNO6S
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.12
• IUPAC Name: 1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
• SMILES: COc1cc(C(=O)CCC(=O)c2nccc(-c3csc4c(F)cccc34)c2O)ccc1OCCO
• InChI: InChI=1S/C26H22FNO6S/c1-33-23-13-15(5-8-22(23)34-12-11-29)20(30)6-7-21(31)24-25(32)16(9-10-28-24)18-14-35-26-17(18)3-2-4-19(26)27/h2-5,8-10,13-14,29,32H,6-7,11-12H2,1H3
• InChIKey: NNRQXHOPNLOSQH-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 105.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (CID 161400319) is 1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

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

The canonical SMILES for 1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2nccc(-c3csc4c(F)cccc34)c2O)ccc1OCCO.

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

The InChIKey is NNRQXHOPNLOSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO6S/c1-33-23-13-15(5-8-22(23)34-12-11-29)20(30)6-7-21(31)24-25(32)16(9-10-28-24)18-14-35-26-17(18)3-2-4-19(26)27/h2-5,8-10,13-14,29,32H,6-7,11-12H2,1H3.

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

1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione has a molecular weight of 495.53 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is sourced from PubChem (CID 161400319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).