[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone

C25H22FNO4S — CID 175761519

About [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone

[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone (PubChem CID 175761519) has the molecular formula C25H22FNO4S and a molecular weight of 451.52 g/mol. Its IUPAC name is [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone
• PubChem CID: 175761519
• Molecular Formula: C25H22FNO4S
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.13
• IUPAC Name: [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone
• SMILES: CCNCCOc1ccc(Oc2c(C(=O)c3cccc(F)c3)sc3cc(O)ccc23)cc1
• InChI: InChI=1S/C25H22FNO4S/c1-2-27-12-13-30-19-7-9-20(10-8-19)31-24-21-11-6-18(28)15-22(21)32-25(24)23(29)16-4-3-5-17(26)14-16/h3-11,14-15,27-28H,2,12-13H2,1H3
• InChIKey: YNAOUYYFIBJCPR-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone?

The IUPAC name of [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone (CID 175761519) is [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone.

What is the SMILES notation for [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone?

The canonical SMILES for [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone is CCNCCOc1ccc(Oc2c(C(=O)c3cccc(F)c3)sc3cc(O)ccc23)cc1.

What is the InChIKey of [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone?

The InChIKey is YNAOUYYFIBJCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4S/c1-2-27-12-13-30-19-7-9-20(10-8-19)31-24-21-11-6-18(28)15-22(21)32-25(24)23(29)16-4-3-5-17(26)14-16/h3-11,14-15,27-28H,2,12-13H2,1H3.

What are the key properties of [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone?

[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone has a molecular weight of 451.52 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 175761519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).