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

C11H8N2O3S — CID 62914158

IUPAC5-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-4-yl)thiophene-2-carboxamide
SMILESO=C(Nc1cnoc1)c1ccc(C#CCO)s1
InChIInChI=1S/C11H8N2O3S/c14-5-1-2-9-3-4-10(17-9)11(15)13-8-6-12-16-7-8/h3-4,6-7,14H,5H2,(H,13,15)
InChIKeyBKKDYPVQCVOHKT-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.33
Rot. Bonds2

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

5-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-4-yl)thiophene-2-carboxamide (PubChem CID 62914158) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-4-yl)thiophene-2-carboxamide
PubChem CID62914158
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name5-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-4-yl)thiophene-2-carboxamide
SMILESO=C(Nc1cnoc1)c1ccc(C#CCO)s1
InChIInChI=1S/C11H8N2O3S/c14-5-1-2-9-3-4-10(17-9)11(15)13-8-6-12-16-7-8/h3-4,6-7,14H,5H2,(H,13,15)
InChIKeyBKKDYPVQCVOHKT-UHFFFAOYSA-N
XLogP1.33
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.33
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 5-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-4-yl)thiophene-2-carboxamide (CID 62914158) is 5-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-4-yl)thiophene-2-carboxamide is O=C(Nc1cnoc1)c1ccc(C#CCO)s1.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-4-yl)thiophene-2-carboxamide?
The InChIKey is BKKDYPVQCVOHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S/c14-5-1-2-9-3-4-10(17-9)11(15)13-8-6-12-16-7-8/h3-4,6-7,14H,5H2,(H,13,15).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-4-yl)thiophene-2-carboxamide?
5-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-4-yl)thiophene-2-carboxamide has a molecular weight of 248.26 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 62914158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).