4-(azidomethyl)thiophene-3-carboxylic acid

C6H5N3O2S — CID 20619273

IUPAC4-(azidomethyl)thiophene-3-carboxylic acid
SMILES[N-]=[N+]=NCc1cscc1C(=O)O
InChIInChI=1S/C6H5N3O2S/c7-9-8-1-4-2-12-3-5(4)6(10)11/h2-3H,1H2,(H,10,11)
InChIKeyGRKSWDOOPUDLKS-UHFFFAOYSA-N
MW183.19 g/mol
LogP2.26
Rot. Bonds3

About 4-(azidomethyl)thiophene-3-carboxylic acid

4-(azidomethyl)thiophene-3-carboxylic acid (PubChem CID 20619273) has the molecular formula C6H5N3O2S and a molecular weight of 183.19 g/mol. Its IUPAC name is 4-(azidomethyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(azidomethyl)thiophene-3-carboxylic acid
PubChem CID20619273
Molecular FormulaC6H5N3O2S
Molecular Weight183.19 g/mol
Exact Mass183.01
IUPAC Name4-(azidomethyl)thiophene-3-carboxylic acid
SMILES[N-]=[N+]=NCc1cscc1C(=O)O
InChIInChI=1S/C6H5N3O2S/c7-9-8-1-4-2-12-3-5(4)6(10)11/h2-3H,1H2,(H,10,11)
InChIKeyGRKSWDOOPUDLKS-UHFFFAOYSA-N
XLogP2.26
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.19
LogP ≤ 52.26
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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Related Compounds

2-[2-(azidomethyl)phenyl]benzoic acid
CID 150569695
4-(2-hydroxyethyl)thiophene-3-carboxylic acid
CID 119086084
3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid
CID 102053260
4-(2-methoxy-2-oxoethyl)thiophene-3-carboxylic acid
CID 14326173
2-(azidomethyl)benzoyl chloride
CID 11171565
2-(2-azidoethoxymethyl)benzoic acid
CID 170346196
2-(azidomethyl)-1,3-oxazole-5-carboxylic acid
CID 118453597
4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid
CID 159092743
1-[3-(azidomethyl)-4-pyridinyl]ethanone
CID 90194935
4-[(4R)-4-amino-4-carboxybutyl]thiophene-3-carboxylic acid
CID 77461163
4-(azidomethyl)-3-(carboxymethoxy)benzoic acid
CID 11414052
[4-(azidomethyl)-1,3-thiazol-2-yl]carbamic acid
CID 90457555

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-(azidomethyl)thiophene-3-carboxylic acid (CID 20619273) is 4-(azidomethyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(azidomethyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(azidomethyl)thiophene-3-carboxylic acid is [N-]=[N+]=NCc1cscc1C(=O)O.
What is the InChIKey of 4-(azidomethyl)thiophene-3-carboxylic acid?
The InChIKey is GRKSWDOOPUDLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O2S/c7-9-8-1-4-2-12-3-5(4)6(10)11/h2-3H,1H2,(H,10,11).
What are the key properties of 4-(azidomethyl)thiophene-3-carboxylic acid?
4-(azidomethyl)thiophene-3-carboxylic acid has a molecular weight of 183.19 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 20619273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).