2-(1-benzothiophen-3-yl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C25H20FNO2S — CID 174685024

IUPAC2-(1-benzothiophen-3-yl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(Cc1csc2ccccc12)N1CCc2ccccc2C1c1cc(F)ccc1O
InChIInChI=1S/C25H20FNO2S/c26-18-9-10-22(28)21(14-18)25-20-7-2-1-5-16(20)11-12-27(25)24(29)13-17-15-30-23-8-4-3-6-19(17)23/h1-10,14-15,25,28H,11-13H2
InChIKeyNJGGJLRYLZBSII-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.46
Rot. Bonds3

About 2-(1-benzothiophen-3-yl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(1-benzothiophen-3-yl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 174685024) has the molecular formula C25H20FNO2S and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID174685024
Molecular FormulaC25H20FNO2S
Molecular Weight417.51 g/mol
Exact Mass417.12
IUPAC Name2-(1-benzothiophen-3-yl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(Cc1csc2ccccc12)N1CCc2ccccc2C1c1cc(F)ccc1O
InChIInChI=1S/C25H20FNO2S/c26-18-9-10-22(28)21(14-18)25-20-7-2-1-5-16(20)11-12-27(25)24(29)13-17-15-30-23-8-4-3-6-19(17)23/h1-10,14-15,25,28H,11-13H2
InChIKeyNJGGJLRYLZBSII-UHFFFAOYSA-N
XLogP5.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(1-benzothiophen-3-yl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 174685024) is 2-(1-benzothiophen-3-yl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(Cc1csc2ccccc12)N1CCc2ccccc2C1c1cc(F)ccc1O.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is NJGGJLRYLZBSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO2S/c26-18-9-10-22(28)21(14-18)25-20-7-2-1-5-16(20)11-12-27(25)24(29)13-17-15-30-23-8-4-3-6-19(17)23/h1-10,14-15,25,28H,11-13H2.
What are the key properties of 2-(1-benzothiophen-3-yl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(1-benzothiophen-3-yl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 417.51 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 174685024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).