4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-3-enamide

C17H18FNO2S — CID 111720045

IUPAC4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-3-enamide
SMILESCC(O)(CNC(=O)CC=Cc1ccc(F)cc1)c1ccsc1
InChIInChI=1S/C17H18FNO2S/c1-17(21,14-9-10-22-11-14)12-19-16(20)4-2-3-13-5-7-15(18)8-6-13/h2-3,5-11,21H,4,12H2,1H3,(H,19,20)
InChIKeySNMIRQRXNAIJTE-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.31
Rot. Bonds6

About 4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-3-enamide

4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-3-enamide (PubChem CID 111720045) has the molecular formula C17H18FNO2S and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-3-enamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-3-enamide
PubChem CID111720045
Molecular FormulaC17H18FNO2S
Molecular Weight319.40 g/mol
Exact Mass319.10
IUPAC Name4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-3-enamide
SMILESCC(O)(CNC(=O)CC=Cc1ccc(F)cc1)c1ccsc1
InChIInChI=1S/C17H18FNO2S/c1-17(21,14-9-10-22-11-14)12-19-16(20)4-2-3-13-5-7-15(18)8-6-13/h2-3,5-11,21H,4,12H2,1H3,(H,19,20)
InChIKeySNMIRQRXNAIJTE-UHFFFAOYSA-N
XLogP3.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)-4-oxobutanamide
CID 111452217
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3,3-dimethylbutanamide
CID 111452236
N-(2-hydroxy-2-thiophen-3-ylpropyl)-5-phenylpent-4-enamide
CID 111451822
3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide
CID 111519812
(E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide
CID 110007391
N-(2-hydroxy-2-thiophen-3-ylpropyl)-2,2-dimethylpropanamide
CID 111452293
3,4-difluoro-N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]benzamide
CID 96521380
(E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide
CID 95784614
(Z)-3-(2,6-difluorophenyl)-N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide
CID 97359554
N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide
CID 96567087
3-(3,4-difluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide
CID 111452290
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 71867266

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-3-enamide?
The IUPAC name of 4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-3-enamide (CID 111720045) is 4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-3-enamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-3-enamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-3-enamide is CC(O)(CNC(=O)CC=Cc1ccc(F)cc1)c1ccsc1.
What is the InChIKey of 4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-3-enamide?
The InChIKey is SNMIRQRXNAIJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2S/c1-17(21,14-9-10-22-11-14)12-19-16(20)4-2-3-13-5-7-15(18)8-6-13/h2-3,5-11,21H,4,12H2,1H3,(H,19,20).
What are the key properties of 4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-3-enamide?
4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-3-enamide has a molecular weight of 319.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-3-enamide is sourced from PubChem (CID 111720045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).