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

C15H19NO3S — CID 79990009

IUPAC5-(4-hydroxybut-1-ynyl)-4-methyl-N-(oxan-3-yl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)NC2CCCOC2)sc1C#CCCO
InChIInChI=1S/C15H19NO3S/c1-11-9-14(20-13(11)6-2-3-7-17)15(18)16-12-5-4-8-19-10-12/h9,12,17H,3-5,7-8,10H2,1H3,(H,16,18)
InChIKeyOEGPDFHRSXUPBV-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.70
Rot. Bonds3

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

5-(4-hydroxybut-1-ynyl)-4-methyl-N-(oxan-3-yl)thiophene-2-carboxamide (PubChem CID 79990009) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(oxan-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-4-methyl-N-(oxan-3-yl)thiophene-2-carboxamide
PubChem CID79990009
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name5-(4-hydroxybut-1-ynyl)-4-methyl-N-(oxan-3-yl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)NC2CCCOC2)sc1C#CCCO
InChIInChI=1S/C15H19NO3S/c1-11-9-14(20-13(11)6-2-3-7-17)15(18)16-12-5-4-8-19-10-12/h9,12,17H,3-5,7-8,10H2,1H3,(H,16,18)
InChIKeyOEGPDFHRSXUPBV-UHFFFAOYSA-N
XLogP1.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminoprop-1-ynyl)-N-cyclopentyl-4-methylthiophene-2-carboxamide
CID 79989786
N-(2-cyclopentylethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79977338
5-(3-aminoprop-1-ynyl)-N-cyclohexyl-4-methylthiophene-2-carboxamide
CID 79990031
N-butyl-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981172
N-(1-ethylpiperidin-3-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79977769
5-(3-aminoprop-1-ynyl)-N-(4-hydroxycyclohexyl)-4-methylthiophene-2-carboxamide
CID 79990036
5-bromo-4-methyl-N-(oxolan-3-yl)thiophene-2-carboxamide
CID 80712681
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide
CID 106331042
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide
CID 79989765
[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 79981421
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide
CID 81112699
(2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone
CID 79981345

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(oxan-3-yl)thiophene-2-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(oxan-3-yl)thiophene-2-carboxamide (CID 79990009) is 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(oxan-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(oxan-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(oxan-3-yl)thiophene-2-carboxamide is Cc1cc(C(=O)NC2CCCOC2)sc1C#CCCO.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(oxan-3-yl)thiophene-2-carboxamide?
The InChIKey is OEGPDFHRSXUPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-11-9-14(20-13(11)6-2-3-7-17)15(18)16-12-5-4-8-19-10-12/h9,12,17H,3-5,7-8,10H2,1H3,(H,16,18).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-4-methyl-N-(oxan-3-yl)thiophene-2-carboxamide?
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(oxan-3-yl)thiophene-2-carboxamide has a molecular weight of 293.39 g/mol, XLogP of 1.70, 3 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-(oxan-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 79990009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).