5-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide

C16H23NO2S — CID 79695974

IUPAC5-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide
SMILESCCC(C)CC(C)NC(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C16H23NO2S/c1-4-12(2)9-13(3)17-16(19)14-10-15(20-11-14)7-5-6-8-18/h10-13,18H,4,6,8-9H2,1-3H3,(H,17,19)
InChIKeyZOBLUEKZRJXFSQ-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.04
Rot. Bonds6

About 5-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide

5-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide (PubChem CID 79695974) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide
PubChem CID79695974
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide
SMILESCCC(C)CC(C)NC(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C16H23NO2S/c1-4-12(2)9-13(3)17-16(19)14-10-15(20-11-14)7-5-6-8-18/h10-13,18H,4,6,8-9H2,1-3H3,(H,17,19)
InChIKeyZOBLUEKZRJXFSQ-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.04
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-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696554
N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696789
N-heptan-2-yl-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696487
5-(3-hydroxyprop-1-ynyl)-N-pentan-3-ylthiophene-3-carboxamide
CID 79694004
5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide
CID 79696362
N-(cyclopentylmethyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696333
N-(3-fluoropropyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 114267123
5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide
CID 79695901
5-(4-hydroxybut-1-ynyl)-N-(4-methylcyclohexyl)thiophene-3-carboxamide
CID 79693917
5-(3-aminoprop-1-ynyl)-N-hexan-3-ylthiophene-3-carboxamide
CID 79683789
5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide
CID 79692599
5-(4-hydroxybut-1-ynyl)-N-[2-(methylsulfamoyl)ethyl]thiophene-3-carboxamide
CID 106342094

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide (CID 79695974) is 5-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide is CCC(C)CC(C)NC(=O)c1csc(C#CCCO)c1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide?
The InChIKey is ZOBLUEKZRJXFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-4-12(2)9-13(3)17-16(19)14-10-15(20-11-14)7-5-6-8-18/h10-13,18H,4,6,8-9H2,1-3H3,(H,17,19).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide has a molecular weight of 293.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide is sourced from PubChem (CID 79695974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).