1-[4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]ethanone

C27H20FNO2S — CID 118903754

IUPAC1-[4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)cc1
InChIInChI=1S/C27H20FNO2S/c1-18(31)19-5-7-20(8-6-19)25-24(4-2-3-17-30)32-27(22-9-11-23(28)12-10-22)26(25)21-13-15-29-16-14-21/h5-16,30H,3,17H2,1H3
InChIKeyPNLHOHUFECGJIG-UHFFFAOYSA-N
MW441.53 g/mol
LogP6.22
Rot. Bonds5

About 1-[4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]ethanone

1-[4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]ethanone (PubChem CID 118903754) has the molecular formula C27H20FNO2S and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-[4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]ethanone
PubChem CID118903754
Molecular FormulaC27H20FNO2S
Molecular Weight441.53 g/mol
Exact Mass441.12
IUPAC Name1-[4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)cc1
InChIInChI=1S/C27H20FNO2S/c1-18(31)19-5-7-20(8-6-19)25-24(4-2-3-17-30)32-27(22-9-11-23(28)12-10-22)26(25)21-13-15-29-16-14-21/h5-16,30H,3,17H2,1H3
InChIKeyPNLHOHUFECGJIG-UHFFFAOYSA-N
XLogP6.22
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Fluorophenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)propan-1-one
CID 69080014
1-[5-(4-Fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]-4-hydroxybutan-1-one
CID 118903740
4-[5-(4-Fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol
CID 118903742
4-[5-(4-Fluorophenyl)-3-(3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol
CID 118911850
4-[3,5-Bis(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol
CID 118911866
5-[5-(4-Fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pent-4-yn-1-ol
CID 118911900
Methyl 2-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate
CID 118903747
3-[5-(4-Fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzamide
CID 118903748
Methyl 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate
CID 118903757
4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]-N-(2-hydroxyethyl)benzamide
CID 118903762
3-[5-(4-Fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoic acid
CID 118903768
1-[5-(4-Fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]ethanone
CID 118903774

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]ethanone (CID 118903754) is 1-[4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]ethanone is CC(=O)c1ccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)cc1.
What is the InChIKey of 1-[4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]ethanone?
The InChIKey is PNLHOHUFECGJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FNO2S/c1-18(31)19-5-7-20(8-6-19)25-24(4-2-3-17-30)32-27(22-9-11-23(28)12-10-22)26(25)21-13-15-29-16-14-21/h5-16,30H,3,17H2,1H3.
What are the key properties of 1-[4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]ethanone?
1-[4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]ethanone has a molecular weight of 441.53 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]ethanone is sourced from PubChem (CID 118903754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).