5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide

C14H19NO2S2 — CID 79989765

IUPAC5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide
SMILESCSCCCNC(=O)c1cc(C)c(C#CCCO)s1
InChIInChI=1S/C14H19NO2S2/c1-11-10-13(14(17)15-7-5-9-18-2)19-12(11)6-3-4-8-16/h10,16H,4-5,7-9H2,1-2H3,(H,15,17)
InChIKeyCBLLBYSJCZCDCS-UHFFFAOYSA-N
MW297.45 g/mol
LogP2.27
Rot. Bonds6

About 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide

5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide (PubChem CID 79989765) has the molecular formula C14H19NO2S2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide
PubChem CID79989765
Molecular FormulaC14H19NO2S2
Molecular Weight297.45 g/mol
Exact Mass297.09
IUPAC Name5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide
SMILESCSCCCNC(=O)c1cc(C)c(C#CCCO)s1
InChIInChI=1S/C14H19NO2S2/c1-11-10-13(14(17)15-7-5-9-18-2)19-12(11)6-3-4-8-16/h10,16H,4-5,7-9H2,1-2H3,(H,15,17)
InChIKeyCBLLBYSJCZCDCS-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butyl-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981172
N-(2-cyclopentylethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79977338
5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide
CID 79978528
N-(3-amino-2,2-dimethyl-3-oxopropyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106279776
N-(5-amino-5-oxopentyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106240566
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-propylthiophene-2-carboxamide
CID 79982122
5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide
CID 79695901
N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106346955
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide
CID 106331042
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide
CID 115521791
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2-oxazol-5-ylmethyl)thiophene-2-carboxamide
CID 106422366
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(3-methylbutyl)thiophene-2-carboxamide
CID 79981758

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide (CID 79989765) is 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide is CSCCCNC(=O)c1cc(C)c(C#CCCO)s1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide?
The InChIKey is CBLLBYSJCZCDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S2/c1-11-10-13(14(17)15-7-5-9-18-2)19-12(11)6-3-4-8-16/h10,16H,4-5,7-9H2,1-2H3,(H,15,17).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide?
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide has a molecular weight of 297.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 79989765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).