3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide

C15H21NO2S — CID 63797508

IUPAC3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide
SMILESCC(C)CCCNC(=O)c1sccc1C#CCCO
InChIInChI=1S/C15H21NO2S/c1-12(2)6-5-9-16-15(18)14-13(8-11-19-14)7-3-4-10-17/h8,11-12,17H,4-6,9-10H2,1-2H3,(H,16,18)
InChIKeyYNVNVNHJNUSJEM-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.65
Rot. Bonds6

About 3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide

3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide (PubChem CID 63797508) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide
PubChem CID63797508
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide
SMILESCC(C)CCCNC(=O)c1sccc1C#CCCO
InChIInChI=1S/C15H21NO2S/c1-12(2)6-5-9-16-15(18)14-13(8-11-19-14)7-3-4-10-17/h8,11-12,17H,4-6,9-10H2,1-2H3,(H,16,18)
InChIKeyYNVNVNHJNUSJEM-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.65
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

3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63797586
N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63796452
3-(4-hydroxybut-1-ynyl)-N-(2-methylbutyl)thiophene-2-carboxamide
CID 63797666
3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide
CID 79360345
3-(4-hydroxybut-1-ynyl)-N-[2-(1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 63797533
N-[2-(ethylsulfamoyl)ethyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 106342103
3-(4-hydroxybut-1-ynyl)-N-[(1-methylcyclopropyl)methyl]thiophene-2-carboxamide
CID 114101672
3-(4-hydroxybut-1-ynyl)-N-(1-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 63796920
N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 106346941
3-(4-hydroxybut-1-ynyl)-N-(2-thiomorpholin-4-ylethyl)thiophene-2-carboxamide
CID 106326811
3-(4-hydroxybut-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide
CID 63796971
3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide
CID 55239731

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide (CID 63797508) is 3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide is CC(C)CCCNC(=O)c1sccc1C#CCCO.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide?
The InChIKey is YNVNVNHJNUSJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-12(2)6-5-9-16-15(18)14-13(8-11-19-14)7-3-4-10-17/h8,11-12,17H,4-6,9-10H2,1-2H3,(H,16,18).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide?
3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide has a molecular weight of 279.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide is sourced from PubChem (CID 63797508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).