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

C26H17FN2OS — CID 118903741

IUPAC3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)c1
InChIInChI=1S/C26H17FN2OS/c27-22-9-7-20(8-10-22)26-25(19-11-13-29-14-12-19)24(23(31-26)6-1-2-15-30)21-5-3-4-18(16-21)17-28/h3-5,7-14,16,30H,2,15H2
InChIKeyDCEHUZAQKAEHHM-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.89
Rot. Bonds4

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

3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzonitrile (PubChem CID 118903741) has the molecular formula C26H17FN2OS and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzonitrile
PubChem CID118903741
Molecular FormulaC26H17FN2OS
Molecular Weight424.50 g/mol
Exact Mass424.10
IUPAC Name3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)c1
InChIInChI=1S/C26H17FN2OS/c27-22-9-7-20(8-10-22)26-25(19-11-13-29-14-12-19)24(23(31-26)6-1-2-15-30)21-5-3-4-18(16-21)17-28/h3-5,7-14,16,30H,2,15H2
InChIKeyDCEHUZAQKAEHHM-UHFFFAOYSA-N
XLogP5.89
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzonitrile (CID 118903741) is 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzonitrile is N#Cc1cccc(-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]benzonitrile?
The InChIKey is DCEHUZAQKAEHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN2OS/c27-22-9-7-20(8-10-22)26-25(19-11-13-29-14-12-19)24(23(31-26)6-1-2-15-30)21-5-3-4-18(16-21)17-28/h3-5,7-14,16,30H,2,15H2.
What are the key properties of 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzonitrile?
3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzonitrile has a molecular weight of 424.50 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 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]benzonitrile is sourced from PubChem (CID 118903741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).