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

C26H19FN2O2S — CID 118903748

IUPAC3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzamide
SMILESNC(=O)c1cccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)c1
InChIInChI=1S/C26H19FN2O2S/c27-21-9-7-18(8-10-21)25-24(17-11-13-29-14-12-17)23(22(32-25)6-1-2-15-30)19-4-3-5-20(16-19)26(28)31/h3-5,7-14,16,30H,2,15H2,(H2,28,31)
InChIKeyQXCSXVDYCHMEOY-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.12
Rot. Bonds5

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

3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzamide (PubChem CID 118903748) has the molecular formula C26H19FN2O2S and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzamide.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzamide
PubChem CID118903748
Molecular FormulaC26H19FN2O2S
Molecular Weight442.52 g/mol
Exact Mass442.12
IUPAC Name3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzamide
SMILESNC(=O)c1cccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)c1
InChIInChI=1S/C26H19FN2O2S/c27-21-9-7-18(8-10-21)25-24(17-11-13-29-14-12-17)23(22(32-25)6-1-2-15-30)19-4-3-5-20(16-19)26(28)31/h3-5,7-14,16,30H,2,15H2,(H2,28,31)
InChIKeyQXCSXVDYCHMEOY-UHFFFAOYSA-N
XLogP5.12
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzamide?
The IUPAC name of 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzamide (CID 118903748) is 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzamide.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzamide?
The canonical SMILES for 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzamide is NC(=O)c1cccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)c1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzamide?
The InChIKey is QXCSXVDYCHMEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN2O2S/c27-21-9-7-18(8-10-21)25-24(17-11-13-29-14-12-17)23(22(32-25)6-1-2-15-30)19-4-3-5-20(16-19)26(28)31/h3-5,7-14,16,30H,2,15H2,(H2,28,31).
What are the key properties of 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzamide?
3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzamide is sourced from PubChem (CID 118903748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).