1-[5-(3-azidopropyl)thiophen-2-yl]ethanone

C9H11N3OS — CID 19809177

IUPAC1-[5-(3-azidopropyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(CCCN=[N+]=[N-])s1
InChIInChI=1S/C9H11N3OS/c1-7(13)9-5-4-8(14-9)3-2-6-11-12-10/h4-5H,2-3,6H2,1H3
InChIKeyNMGAPAXNUUZAPN-UHFFFAOYSA-N
MW209.27 g/mol
LogP3.19
Rot. Bonds5

About 1-[5-(3-azidopropyl)thiophen-2-yl]ethanone

1-[5-(3-azidopropyl)thiophen-2-yl]ethanone (PubChem CID 19809177) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 1-[5-(3-azidopropyl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3-azidopropyl)thiophen-2-yl]ethanone
PubChem CID19809177
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name1-[5-(3-azidopropyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(CCCN=[N+]=[N-])s1
InChIInChI=1S/C9H11N3OS/c1-7(13)9-5-4-8(14-9)3-2-6-11-12-10/h4-5H,2-3,6H2,1H3
InChIKeyNMGAPAXNUUZAPN-UHFFFAOYSA-N
XLogP3.19
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-azidopropyl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(3-azidopropyl)thiophen-2-yl]ethanone (CID 19809177) is 1-[5-(3-azidopropyl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3-azidopropyl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(3-azidopropyl)thiophen-2-yl]ethanone is CC(=O)c1ccc(CCCN=[N+]=[N-])s1.
What is the InChIKey of 1-[5-(3-azidopropyl)thiophen-2-yl]ethanone?
The InChIKey is NMGAPAXNUUZAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-7(13)9-5-4-8(14-9)3-2-6-11-12-10/h4-5H,2-3,6H2,1H3.
What are the key properties of 1-[5-(3-azidopropyl)thiophen-2-yl]ethanone?
1-[5-(3-azidopropyl)thiophen-2-yl]ethanone has a molecular weight of 209.27 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-azidopropyl)thiophen-2-yl]ethanone is sourced from PubChem (CID 19809177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).