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

C13H12N2O3S — CID 55239540

IUPAC3-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2sccc2C#CCCO)on1
InChIInChI=1S/C13H12N2O3S/c1-9-8-11(18-15-9)14-13(17)12-10(5-7-19-12)4-2-3-6-16/h5,7-8,16H,3,6H2,1H3,(H,14,17)
InChIKeyONQMMHOKBQYTJT-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.03
Rot. Bonds3

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

3-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 55239540) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide
PubChem CID55239540
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2sccc2C#CCCO)on1
InChIInChI=1S/C13H12N2O3S/c1-9-8-11(18-15-9)14-13(17)12-10(5-7-19-12)4-2-3-6-16/h5,7-8,16H,3,6H2,1H3,(H,14,17)
InChIKeyONQMMHOKBQYTJT-UHFFFAOYSA-N
XLogP2.03
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide (CID 55239540) is 3-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide is Cc1cc(NC(=O)c2sccc2C#CCCO)on1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide?
The InChIKey is ONQMMHOKBQYTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-9-8-11(18-15-9)14-13(17)12-10(5-7-19-12)4-2-3-6-16/h5,7-8,16H,3,6H2,1H3,(H,14,17).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide?
3-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 276.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 55239540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).