5-(3-hydroxy-3-methylbut-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide

C15H15NO2S2 — CID 718920

IUPAC5-(3-hydroxy-3-methylbut-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc(C(=O)NCc2cccs2)s1
InChIInChI=1S/C15H15NO2S2/c1-15(2,18)8-7-11-5-6-13(20-11)14(17)16-10-12-4-3-9-19-12/h3-6,9,18H,10H2,1-2H3,(H,16,17)
InChIKeyITHQIFAGCVCJTC-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.86
Rot. Bonds3

About 5-(3-hydroxy-3-methylbut-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide

5-(3-hydroxy-3-methylbut-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 718920) has the molecular formula C15H15NO2S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 5-(3-hydroxy-3-methylbut-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxy-3-methylbut-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
PubChem CID718920
Molecular FormulaC15H15NO2S2
Molecular Weight305.42 g/mol
Exact Mass305.05
IUPAC Name5-(3-hydroxy-3-methylbut-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc(C(=O)NCc2cccs2)s1
InChIInChI=1S/C15H15NO2S2/c1-15(2,18)8-7-11-5-6-13(20-11)14(17)16-10-12-4-3-9-19-12/h3-6,9,18H,10H2,1-2H3,(H,16,17)
InChIKeyITHQIFAGCVCJTC-UHFFFAOYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.86
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-(3-hydroxy-3-methylbut-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-(3-hydroxy-3-methylbut-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide (CID 718920) is 5-(3-hydroxy-3-methylbut-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-hydroxy-3-methylbut-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(3-hydroxy-3-methylbut-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide is CC(C)(O)C#Cc1ccc(C(=O)NCc2cccs2)s1.
What is the InChIKey of 5-(3-hydroxy-3-methylbut-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is ITHQIFAGCVCJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S2/c1-15(2,18)8-7-11-5-6-13(20-11)14(17)16-10-12-4-3-9-19-12/h3-6,9,18H,10H2,1-2H3,(H,16,17).
What are the key properties of 5-(3-hydroxy-3-methylbut-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
5-(3-hydroxy-3-methylbut-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 305.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-3-methylbut-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 718920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).