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

C25H22FNO4S — CID 175761519

IUPAC[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone
SMILESCCNCCOc1ccc(Oc2c(C(=O)c3cccc(F)c3)sc3cc(O)ccc23)cc1
InChIInChI=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
InChIKeyYNAOUYYFIBJCPR-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.76
Rot. Bonds9

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 CID175761519
Molecular FormulaC25H22FNO4S
Molecular Weight451.52 g/mol
Exact Mass451.13
IUPAC Name[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone
SMILESCCNCCOc1ccc(Oc2c(C(=O)c3cccc(F)c3)sc3cc(O)ccc23)cc1
InChIInChI=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
InChIKeyYNAOUYYFIBJCPR-UHFFFAOYSA-N
XLogP5.76
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).