5-amino-N-(1,2-oxazol-4-yl)-1-benzothiophene-2-carboxamide

C12H9N3O2S — CID 55131449

IUPAC5-amino-N-(1,2-oxazol-4-yl)-1-benzothiophene-2-carboxamide
SMILESNc1ccc2sc(C(=O)Nc3cnoc3)cc2c1
InChIInChI=1S/C12H9N3O2S/c13-8-1-2-10-7(3-8)4-11(18-10)12(16)15-9-5-14-17-6-9/h1-6H,13H2,(H,15,16)
InChIKeyGYNJOSWBCAGELK-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.72
Rot. Bonds2

About 5-amino-N-(1,2-oxazol-4-yl)-1-benzothiophene-2-carboxamide

5-amino-N-(1,2-oxazol-4-yl)-1-benzothiophene-2-carboxamide (PubChem CID 55131449) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 5-amino-N-(1,2-oxazol-4-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-(1,2-oxazol-4-yl)-1-benzothiophene-2-carboxamide
PubChem CID55131449
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name5-amino-N-(1,2-oxazol-4-yl)-1-benzothiophene-2-carboxamide
SMILESNc1ccc2sc(C(=O)Nc3cnoc3)cc2c1
InChIInChI=1S/C12H9N3O2S/c13-8-1-2-10-7(3-8)4-11(18-10)12(16)15-9-5-14-17-6-9/h1-6H,13H2,(H,15,16)
InChIKeyGYNJOSWBCAGELK-UHFFFAOYSA-N
XLogP2.72
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1,2-oxazol-4-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-amino-N-(1,2-oxazol-4-yl)-1-benzothiophene-2-carboxamide (CID 55131449) is 5-amino-N-(1,2-oxazol-4-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-amino-N-(1,2-oxazol-4-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-amino-N-(1,2-oxazol-4-yl)-1-benzothiophene-2-carboxamide is Nc1ccc2sc(C(=O)Nc3cnoc3)cc2c1.
What is the InChIKey of 5-amino-N-(1,2-oxazol-4-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is GYNJOSWBCAGELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c13-8-1-2-10-7(3-8)4-11(18-10)12(16)15-9-5-14-17-6-9/h1-6H,13H2,(H,15,16).
What are the key properties of 5-amino-N-(1,2-oxazol-4-yl)-1-benzothiophene-2-carboxamide?
5-amino-N-(1,2-oxazol-4-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 259.29 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1,2-oxazol-4-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55131449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).