5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide

C14H16F3NO2S — CID 115521791

IUPAC5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)NCCCCC(F)(F)F)sc1C#CCO
InChIInChI=1S/C14H16F3NO2S/c1-10-9-12(21-11(10)5-4-8-19)13(20)18-7-3-2-6-14(15,16)17/h9,19H,2-3,6-8H2,1H3,(H,18,20)
InChIKeyKCADMQHZNAGOFX-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.86
Rot. Bonds5

About 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide

5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide (PubChem CID 115521791) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide
PubChem CID115521791
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)NCCCCC(F)(F)F)sc1C#CCO
InChIInChI=1S/C14H16F3NO2S/c1-10-9-12(21-11(10)5-4-8-19)13(20)18-7-3-2-6-14(15,16)17/h9,19H,2-3,6-8H2,1H3,(H,18,20)
InChIKeyKCADMQHZNAGOFX-UHFFFAOYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-5-oxopentyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106240566
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide
CID 79977680
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-propylthiophene-2-carboxamide
CID 79982122
5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 79990588
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(3-methylbutyl)thiophene-2-carboxamide
CID 79981758
5-bromo-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide
CID 115491639
N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 113303985
N-butyl-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981172
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(1-methylcyclopentyl)methyl]thiophene-2-carboxamide
CID 79990358
N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981469
N-[2-(ethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79982217
5-(3-aminoprop-1-ynyl)-N-(4-methoxybutyl)-4-methylthiophene-2-carboxamide
CID 79990221

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide (CID 115521791) is 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide is Cc1cc(C(=O)NCCCCC(F)(F)F)sc1C#CCO.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide?
The InChIKey is KCADMQHZNAGOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c1-10-9-12(21-11(10)5-4-8-19)13(20)18-7-3-2-6-14(15,16)17/h9,19H,2-3,6-8H2,1H3,(H,18,20).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide?
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide has a molecular weight of 319.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide is sourced from PubChem (CID 115521791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).