1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(4-hydroxybutoxy)-3-methoxyphenyl]butane-1,4-dione

C28H26FNO5S — CID 149021673

About 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(4-hydroxybutoxy)-3-methoxyphenyl]butane-1,4-dione

1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(4-hydroxybutoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 149021673) has the molecular formula C28H26FNO5S and a molecular weight of 507.58 g/mol. Its IUPAC name is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(4-hydroxybutoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(4-hydroxybutoxy)-3-methoxyphenyl]butane-1,4-dione
• PubChem CID: 149021673
• Molecular Formula: C28H26FNO5S
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.15
• IUPAC Name: 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(4-hydroxybutoxy)-3-methoxyphenyl]butane-1,4-dione
• SMILES: COc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCCCO
• InChI: InChI=1S/C28H26FNO5S/c1-34-27-16-18(10-13-26(27)35-15-3-2-14-31)24(32)11-12-25(33)23-9-5-8-22(30-23)20-17-36-28-19(20)6-4-7-21(28)29/h4-10,13,16-17,31H,2-3,11-12,14-15H2,1H3
• InChIKey: QDOZUTBDBPBZGZ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(4-hydroxybutoxy)-3-methoxyphenyl]butane-1,4-dione (CID 149021673) is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(4-hydroxybutoxy)-3-methoxyphenyl]butane-1,4-dione.

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

The canonical SMILES for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(4-hydroxybutoxy)-3-methoxyphenyl]butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCCCO.

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

The InChIKey is QDOZUTBDBPBZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO5S/c1-34-27-16-18(10-13-26(27)35-15-3-2-14-31)24(32)11-12-25(33)23-9-5-8-22(30-23)20-17-36-28-19(20)6-4-7-21(28)29/h4-10,13,16-17,31H,2-3,11-12,14-15H2,1H3.

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

1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(4-hydroxybutoxy)-3-methoxyphenyl]butane-1,4-dione has a molecular weight of 507.58 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 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-[4-(4-hydroxybutoxy)-3-methoxyphenyl]butane-1,4-dione is sourced from PubChem (CID 149021673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).