2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one

C20H15FN2O2S — CID 71897733

IUPAC2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cccs2)nn1CC(O)c1ccccc1F
InChIInChI=1S/C20H15FN2O2S/c21-16-9-4-3-8-15(16)17(24)12-23-20(25)14-7-2-1-6-13(14)19(22-23)18-10-5-11-26-18/h1-11,17,24H,12H2
InChIKeyNYUCMLSEUYHTSO-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.00
Rot. Bonds4

About 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one

2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one (PubChem CID 71897733) has the molecular formula C20H15FN2O2S and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one
PubChem CID71897733
Molecular FormulaC20H15FN2O2S
Molecular Weight366.42 g/mol
Exact Mass366.08
IUPAC Name2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cccs2)nn1CC(O)c1ccccc1F
InChIInChI=1S/C20H15FN2O2S/c21-16-9-4-3-8-15(16)17(24)12-23-20(25)14-7-2-1-6-13(14)19(22-23)18-10-5-11-26-18/h1-11,17,24H,12H2
InChIKeyNYUCMLSEUYHTSO-UHFFFAOYSA-N
XLogP4.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one?
The IUPAC name of 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one (CID 71897733) is 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one.
What is the SMILES notation for 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one?
The canonical SMILES for 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one is O=c1c2ccccc2c(-c2cccs2)nn1CC(O)c1ccccc1F.
What is the InChIKey of 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one?
The InChIKey is NYUCMLSEUYHTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O2S/c21-16-9-4-3-8-15(16)17(24)12-23-20(25)14-7-2-1-6-13(14)19(22-23)18-10-5-11-26-18/h1-11,17,24H,12H2.
What are the key properties of 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one?
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one has a molecular weight of 366.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one is sourced from PubChem (CID 71897733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).