1-(2-azidophenyl)-3-thiophen-3-ylpropan-2-one

C13H11N3OS — CID 174919654

IUPAC1-(2-azidophenyl)-3-thiophen-3-ylpropan-2-one
SMILES[N-]=[N+]=Nc1ccccc1CC(=O)Cc1ccsc1
InChIInChI=1S/C13H11N3OS/c14-16-15-13-4-2-1-3-11(13)8-12(17)7-10-5-6-18-9-10/h1-6,9H,7-8H2
InChIKeyUPKMXBVHYACJSW-UHFFFAOYSA-N
MW257.32 g/mol
LogP4.04
Rot. Bonds5

About 1-(2-azidophenyl)-3-thiophen-3-ylpropan-2-one

1-(2-azidophenyl)-3-thiophen-3-ylpropan-2-one (PubChem CID 174919654) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 1-(2-azidophenyl)-3-thiophen-3-ylpropan-2-one.

Molecular Properties

Compound Name1-(2-azidophenyl)-3-thiophen-3-ylpropan-2-one
PubChem CID174919654
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name1-(2-azidophenyl)-3-thiophen-3-ylpropan-2-one
SMILES[N-]=[N+]=Nc1ccccc1CC(=O)Cc1ccsc1
InChIInChI=1S/C13H11N3OS/c14-16-15-13-4-2-1-3-11(13)8-12(17)7-10-5-6-18-9-10/h1-6,9H,7-8H2
InChIKeyUPKMXBVHYACJSW-UHFFFAOYSA-N
XLogP4.04
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-(2-azidophenyl)-3-thiophen-3-ylpropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidophenyl)-3-thiophen-3-ylpropan-2-one?
The IUPAC name of 1-(2-azidophenyl)-3-thiophen-3-ylpropan-2-one (CID 174919654) is 1-(2-azidophenyl)-3-thiophen-3-ylpropan-2-one.
What is the SMILES notation for 1-(2-azidophenyl)-3-thiophen-3-ylpropan-2-one?
The canonical SMILES for 1-(2-azidophenyl)-3-thiophen-3-ylpropan-2-one is [N-]=[N+]=Nc1ccccc1CC(=O)Cc1ccsc1.
What is the InChIKey of 1-(2-azidophenyl)-3-thiophen-3-ylpropan-2-one?
The InChIKey is UPKMXBVHYACJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c14-16-15-13-4-2-1-3-11(13)8-12(17)7-10-5-6-18-9-10/h1-6,9H,7-8H2.
What are the key properties of 1-(2-azidophenyl)-3-thiophen-3-ylpropan-2-one?
1-(2-azidophenyl)-3-thiophen-3-ylpropan-2-one has a molecular weight of 257.32 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidophenyl)-3-thiophen-3-ylpropan-2-one is sourced from PubChem (CID 174919654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).