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

C13H17NO2S2 — CID 79695901

IUPAC5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide
SMILESCSCCCNC(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C13H17NO2S2/c1-17-8-4-6-14-13(16)11-9-12(18-10-11)5-2-3-7-15/h9-10,15H,3-4,6-8H2,1H3,(H,14,16)
InChIKeyUSDVPXGKVNRHDQ-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.96
Rot. Bonds6

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

5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide (PubChem CID 79695901) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide
PubChem CID79695901
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide
SMILESCSCCCNC(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C13H17NO2S2/c1-17-8-4-6-14-13(16)11-9-12(18-10-11)5-2-3-7-15/h9-10,15H,3-4,6-8H2,1H3,(H,14,16)
InChIKeyUSDVPXGKVNRHDQ-UHFFFAOYSA-N
XLogP1.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide (CID 79695901) is 5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide is CSCCCNC(=O)c1csc(C#CCCO)c1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide?
The InChIKey is USDVPXGKVNRHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S2/c1-17-8-4-6-14-13(16)11-9-12(18-10-11)5-2-3-7-15/h9-10,15H,3-4,6-8H2,1H3,(H,14,16).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide has a molecular weight of 283.42 g/mol, XLogP of 1.96, 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)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide is sourced from PubChem (CID 79695901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).