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

C28H23FN2O3S — CID 118903762

IUPAC4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1ccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)cc1
InChIInChI=1S/C28H23FN2O3S/c29-23-10-8-21(9-11-23)27-26(20-12-14-30-15-13-20)25(24(35-27)3-1-2-17-32)19-4-6-22(7-5-19)28(34)31-16-18-33/h4-15,32-33H,2,16-18H2,(H,31,34)
InChIKeyRVFSTTXEBUUATQ-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.74
Rot. Bonds7

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

4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]-N-(2-hydroxyethyl)benzamide (PubChem CID 118903762) has the molecular formula C28H23FN2O3S and a molecular weight of 486.57 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]-N-(2-hydroxyethyl)benzamide
PubChem CID118903762
Molecular FormulaC28H23FN2O3S
Molecular Weight486.57 g/mol
Exact Mass486.14
IUPAC Name4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1ccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)cc1
InChIInChI=1S/C28H23FN2O3S/c29-23-10-8-21(9-11-23)27-26(20-12-14-30-15-13-20)25(24(35-27)3-1-2-17-32)19-4-6-22(7-5-19)28(34)31-16-18-33/h4-15,32-33H,2,16-18H2,(H,31,34)
InChIKeyRVFSTTXEBUUATQ-UHFFFAOYSA-N
XLogP4.74
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]-N-(2-hydroxyethyl)benzamide (CID 118903762) is 4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]-N-(2-hydroxyethyl)benzamide is O=C(NCCO)c1ccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is RVFSTTXEBUUATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O3S/c29-23-10-8-21(9-11-23)27-26(20-12-14-30-15-13-20)25(24(35-27)3-1-2-17-32)19-4-6-22(7-5-19)28(34)31-16-18-33/h4-15,32-33H,2,16-18H2,(H,31,34).
What are the key properties of 4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]-N-(2-hydroxyethyl)benzamide?
4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 486.57 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 118903762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).