(E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide

C16H15F2NO2S — CID 95784614

IUPAC(E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide
SMILESC[C@](O)(CNC(=O)/C=C/c1c(F)cccc1F)c1ccsc1
InChIInChI=1S/C16H15F2NO2S/c1-16(21,11-7-8-22-9-11)10-19-15(20)6-5-12-13(17)3-2-4-14(12)18/h2-9,21H,10H2,1H3,(H,19,20)/b6-5+/t16-/m0/s1
InChIKeyADXOISTZMDOSCS-JFDDCEBESA-N
MW323.36 g/mol
LogP3.06
Rot. Bonds5

About (E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide

(E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide (PubChem CID 95784614) has the molecular formula C16H15F2NO2S and a molecular weight of 323.36 g/mol. Its IUPAC name is (E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide
PubChem CID95784614
Molecular FormulaC16H15F2NO2S
Molecular Weight323.36 g/mol
Exact Mass323.08
IUPAC Name(E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide
SMILESC[C@](O)(CNC(=O)/C=C/c1c(F)cccc1F)c1ccsc1
InChIInChI=1S/C16H15F2NO2S/c1-16(21,11-7-8-22-9-11)10-19-15(20)6-5-12-13(17)3-2-4-14(12)18/h2-9,21H,10H2,1H3,(H,19,20)/b6-5+/t16-/m0/s1
InChIKeyADXOISTZMDOSCS-JFDDCEBESA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2,6-difluorophenyl)-N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide
CID 97359554
(E)-3-(furan-2-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide
CID 75408131
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-quinolin-8-ylprop-2-enamide
CID 71985062
2,3-difluoro-N-(2-hydroxy-2-thiophen-3-ylpropyl)benzamide
CID 111451668
(E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide
CID 110007391
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide
CID 71985054
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 71867266
N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide
CID 96567087
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-quinoxalin-2-ylprop-2-enamide
CID 71985060
1-(3-fluoro-2-methylphenyl)-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111521345
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 111519791
N-(2-hydroxy-2-thiophen-3-ylpropyl)-2,2-dimethylpropanamide
CID 111452293

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide (CID 95784614) is (E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide is C[C@](O)(CNC(=O)/C=C/c1c(F)cccc1F)c1ccsc1.
What is the InChIKey of (E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide?
The InChIKey is ADXOISTZMDOSCS-JFDDCEBESA-N. The full InChI is InChI=1S/C16H15F2NO2S/c1-16(21,11-7-8-22-9-11)10-19-15(20)6-5-12-13(17)3-2-4-14(12)18/h2-9,21H,10H2,1H3,(H,19,20)/b6-5+/t16-/m0/s1.
What are the key properties of (E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide?
(E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide has a molecular weight of 323.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide is sourced from PubChem (CID 95784614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).