5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide

C14H19NO3S — CID 79696362

IUPAC5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide
SMILESCOCC(C)CNC(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C14H19NO3S/c1-11(9-18-2)8-15-14(17)12-7-13(19-10-12)5-3-4-6-16/h7,10-11,16H,4,6,8-9H2,1-2H3,(H,15,17)
InChIKeyLHIAPYRIDJJOMI-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.49
Rot. Bonds6

About 5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide

5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide (PubChem CID 79696362) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide
PubChem CID79696362
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide
SMILESCOCC(C)CNC(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C14H19NO3S/c1-11(9-18-2)8-15-14(17)12-7-13(19-10-12)5-3-4-6-16/h7,10-11,16H,4,6,8-9H2,1-2H3,(H,15,17)
InChIKeyLHIAPYRIDJJOMI-UHFFFAOYSA-N
XLogP1.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
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-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide (CID 79696362) is 5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide is COCC(C)CNC(=O)c1csc(C#CCCO)c1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide?
The InChIKey is LHIAPYRIDJJOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11(9-18-2)8-15-14(17)12-7-13(19-10-12)5-3-4-6-16/h7,10-11,16H,4,6,8-9H2,1-2H3,(H,15,17).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide has a molecular weight of 281.38 g/mol, XLogP of 1.49, 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-methoxy-2-methylpropyl)thiophene-3-carboxamide is sourced from PubChem (CID 79696362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).