N-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

C15H11F2NO2S — CID 63796739

IUPACN-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESO=C(Nc1cc(F)cc(F)c1)c1sccc1C#CCCO
InChIInChI=1S/C15H11F2NO2S/c16-11-7-12(17)9-13(8-11)18-15(20)14-10(4-6-21-14)3-1-2-5-19/h4,6-9,19H,2,5H2,(H,18,20)
InChIKeyPAGKRZYXWSJVGP-UHFFFAOYSA-N
MW307.32 g/mol
LogP3.01
Rot. Bonds3

About N-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

N-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (PubChem CID 63796739) has the molecular formula C15H11F2NO2S and a molecular weight of 307.32 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
PubChem CID63796739
Molecular FormulaC15H11F2NO2S
Molecular Weight307.32 g/mol
Exact Mass307.05
IUPAC NameN-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESO=C(Nc1cc(F)cc(F)c1)c1sccc1C#CCCO
InChIInChI=1S/C15H11F2NO2S/c16-11-7-12(17)9-13(8-11)18-15(20)14-10(4-6-21-14)3-1-2-5-19/h4,6-9,19H,2,5H2,(H,18,20)
InChIKeyPAGKRZYXWSJVGP-UHFFFAOYSA-N
XLogP3.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 79046243
3-(4-hydroxybut-1-ynyl)-N-pyridin-4-ylthiophene-2-carboxamide
CID 63797936
N-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63797438
3-(3-aminoprop-1-ynyl)-N-(3-chloro-5-fluorophenyl)thiophene-2-carboxamide
CID 107370246
3-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)thiophene-2-carboxamide
CID 63799848
N-(2,4-dichlorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63797772
N-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63797784
3-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide
CID 55239540
3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide
CID 114913782
N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63797802
3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63797586
3-(3-aminoprop-1-ynyl)-N-(3,4-difluorophenyl)thiophene-2-carboxamide
CID 63799155

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (CID 63796739) is N-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is O=C(Nc1cc(F)cc(F)c1)c1sccc1C#CCCO.
What is the InChIKey of N-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The InChIKey is PAGKRZYXWSJVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO2S/c16-11-7-12(17)9-13(8-11)18-15(20)14-10(4-6-21-14)3-1-2-5-19/h4,6-9,19H,2,5H2,(H,18,20).
What are the key properties of N-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
N-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide has a molecular weight of 307.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 63796739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).