5-(3-azidobutyl)thiophene-2-carboxylic acid

C9H11N3O2S — CID 71320998

IUPAC5-(3-azidobutyl)thiophene-2-carboxylic acid
SMILESCC(CCc1ccc(C(=O)O)s1)N=[N+]=[N-]
InChIInChI=1S/C9H11N3O2S/c1-6(11-12-10)2-3-7-4-5-8(15-7)9(13)14/h4-6H,2-3H2,1H3,(H,13,14)
InChIKeyUAHJEHTVHQGGJE-UHFFFAOYSA-N
MW225.27 g/mol
LogP3.08
Rot. Bonds5

About 5-(3-azidobutyl)thiophene-2-carboxylic acid

5-(3-azidobutyl)thiophene-2-carboxylic acid (PubChem CID 71320998) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 5-(3-azidobutyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-azidobutyl)thiophene-2-carboxylic acid
PubChem CID71320998
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name5-(3-azidobutyl)thiophene-2-carboxylic acid
SMILESCC(CCc1ccc(C(=O)O)s1)N=[N+]=[N-]
InChIInChI=1S/C9H11N3O2S/c1-6(11-12-10)2-3-7-4-5-8(15-7)9(13)14/h4-6H,2-3H2,1H3,(H,13,14)
InChIKeyUAHJEHTVHQGGJE-UHFFFAOYSA-N
XLogP3.08
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 53.08
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 5-(3-azidobutyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-azidobutyl)thiophene-2-carboxylic acid (CID 71320998) is 5-(3-azidobutyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-azidobutyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-azidobutyl)thiophene-2-carboxylic acid is CC(CCc1ccc(C(=O)O)s1)N=[N+]=[N-].
What is the InChIKey of 5-(3-azidobutyl)thiophene-2-carboxylic acid?
The InChIKey is UAHJEHTVHQGGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-6(11-12-10)2-3-7-4-5-8(15-7)9(13)14/h4-6H,2-3H2,1H3,(H,13,14).
What are the key properties of 5-(3-azidobutyl)thiophene-2-carboxylic acid?
5-(3-azidobutyl)thiophene-2-carboxylic acid has a molecular weight of 225.27 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-azidobutyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 71320998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).