3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal

C27H22FNO5S — CID 158702919

About 3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal

3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal (PubChem CID 158702919) has the molecular formula C27H22FNO5S and a molecular weight of 491.54 g/mol. Its IUPAC name is 3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal.

Molecular Properties

• Compound Name: 3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal
• PubChem CID: 158702919
• Molecular Formula: C27H22FNO5S
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.12
• IUPAC Name: 3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal
• SMILES: COc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCC=O
• InChI: InChI=1S/C27H22FNO5S/c1-33-26-15-17(9-12-25(26)34-14-4-13-30)23(31)10-11-24(32)22-8-3-7-21(29-22)19-16-35-27-18(19)5-2-6-20(27)28/h2-3,5-9,12-13,15-16H,4,10-11,14H2,1H3
• InChIKey: POCCNXVEMVPXAQ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 82.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal?

The IUPAC name of 3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal (CID 158702919) is 3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal.

What is the SMILES notation for 3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal?

The canonical SMILES for 3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal is COc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCC=O.

What is the InChIKey of 3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal?

The InChIKey is POCCNXVEMVPXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO5S/c1-33-26-15-17(9-12-25(26)34-14-4-13-30)23(31)10-11-24(32)22-8-3-7-21(29-22)19-16-35-27-18(19)5-2-6-20(27)28/h2-3,5-9,12-13,15-16H,4,10-11,14H2,1H3.

What are the key properties of 3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal?

3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal has a molecular weight of 491.54 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal is sourced from PubChem (CID 158702919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).