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

C15H19NO3S — CID 61074743

IUPAC5-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)thiophene-2-carboxamide
SMILESCN(C(=O)c1ccc(C#CCCO)s1)C1CCOCC1
InChIInChI=1S/C15H19NO3S/c1-16(12-7-10-19-11-8-12)15(18)14-6-5-13(20-14)4-2-3-9-17/h5-6,12,17H,3,7-11H2,1H3
InChIKeyMQBJMHLTGGTPFO-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.73
Rot. Bonds3

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

5-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)thiophene-2-carboxamide (PubChem CID 61074743) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)thiophene-2-carboxamide
PubChem CID61074743
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)thiophene-2-carboxamide
SMILESCN(C(=O)c1ccc(C#CCCO)s1)C1CCOCC1
InChIInChI=1S/C15H19NO3S/c1-16(12-7-10-19-11-8-12)15(18)14-6-5-13(20-14)4-2-3-9-17/h5-6,12,17H,3,7-11H2,1H3
InChIKeyMQBJMHLTGGTPFO-UHFFFAOYSA-N
XLogP1.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methyl-N-(oxan-4-yl)thiophene-2-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)thiophene-2-carboxamide (CID 61074743) is 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)thiophene-2-carboxamide is CN(C(=O)c1ccc(C#CCCO)s1)C1CCOCC1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)thiophene-2-carboxamide?
The InChIKey is MQBJMHLTGGTPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-16(12-7-10-19-11-8-12)15(18)14-6-5-13(20-14)4-2-3-9-17/h5-6,12,17H,3,7-11H2,1H3.
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)thiophene-2-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)thiophene-2-carboxamide has a molecular weight of 293.39 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 61074743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).