3-[5-(azidomethyl)thiophen-2-yl]propanoic acid

C8H9N3O2S — CID 167729397

IUPAC3-[5-(azidomethyl)thiophen-2-yl]propanoic acid
SMILES[N-]=[N+]=NCc1ccc(CCC(=O)O)s1
InChIInChI=1S/C8H9N3O2S/c9-11-10-5-7-2-1-6(14-7)3-4-8(12)13/h1-2H,3-5H2,(H,12,13)
InChIKeyPOZCATFRSCOAHA-UHFFFAOYSA-N
MW211.25 g/mol
LogP2.58
Rot. Bonds5

About 3-[5-(azidomethyl)thiophen-2-yl]propanoic acid

3-[5-(azidomethyl)thiophen-2-yl]propanoic acid (PubChem CID 167729397) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is 3-[5-(azidomethyl)thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(azidomethyl)thiophen-2-yl]propanoic acid
PubChem CID167729397
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name3-[5-(azidomethyl)thiophen-2-yl]propanoic acid
SMILES[N-]=[N+]=NCc1ccc(CCC(=O)O)s1
InChIInChI=1S/C8H9N3O2S/c9-11-10-5-7-2-1-6(14-7)3-4-8(12)13/h1-2H,3-5H2,(H,12,13)
InChIKeyPOZCATFRSCOAHA-UHFFFAOYSA-N
XLogP2.58
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 52.58
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(azidomethyl)thiophen-2-yl]propanoic acid?
The IUPAC name of 3-[5-(azidomethyl)thiophen-2-yl]propanoic acid (CID 167729397) is 3-[5-(azidomethyl)thiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(azidomethyl)thiophen-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(azidomethyl)thiophen-2-yl]propanoic acid is [N-]=[N+]=NCc1ccc(CCC(=O)O)s1.
What is the InChIKey of 3-[5-(azidomethyl)thiophen-2-yl]propanoic acid?
The InChIKey is POZCATFRSCOAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c9-11-10-5-7-2-1-6(14-7)3-4-8(12)13/h1-2H,3-5H2,(H,12,13).
What are the key properties of 3-[5-(azidomethyl)thiophen-2-yl]propanoic acid?
3-[5-(azidomethyl)thiophen-2-yl]propanoic acid has a molecular weight of 211.25 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(azidomethyl)thiophen-2-yl]propanoic acid is sourced from PubChem (CID 167729397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).