3-(4-hydroxybut-1-ynyl)-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide

C15H14N2O2S — CID 63796576

IUPAC3-(4-hydroxybut-1-ynyl)-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide
SMILESCc1cccc(NC(=O)c2sccc2C#CCCO)n1
InChIInChI=1S/C15H14N2O2S/c1-11-5-4-7-13(16-11)17-15(19)14-12(8-10-20-14)6-2-3-9-18/h4-5,7-8,10,18H,3,9H2,1H3,(H,16,17,19)
InChIKeyXKWNJYFLQJRBNW-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.44
Rot. Bonds3

About 3-(4-hydroxybut-1-ynyl)-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide

3-(4-hydroxybut-1-ynyl)-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 63796576) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide
PubChem CID63796576
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide
SMILESCc1cccc(NC(=O)c2sccc2C#CCCO)n1
InChIInChI=1S/C15H14N2O2S/c1-11-5-4-7-13(16-11)17-15(19)14-12(8-10-20-14)6-2-3-9-18/h4-5,7-8,10,18H,3,9H2,1H3,(H,16,17,19)
InChIKeyXKWNJYFLQJRBNW-UHFFFAOYSA-N
XLogP2.44
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.44
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 3-(4-hydroxybut-1-ynyl)-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide (CID 63796576) is 3-(4-hydroxybut-1-ynyl)-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide is Cc1cccc(NC(=O)c2sccc2C#CCCO)n1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is XKWNJYFLQJRBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-11-5-4-7-13(16-11)17-15(19)14-12(8-10-20-14)6-2-3-9-18/h4-5,7-8,10,18H,3,9H2,1H3,(H,16,17,19).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide?
3-(4-hydroxybut-1-ynyl)-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 286.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 63796576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).