ethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate

C9H9N3O3S — CID 22120824

IUPACethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(CN=[N+]=[N-])s1
InChIInChI=1S/C9H9N3O3S/c1-2-15-9(14)8(13)7-4-3-6(16-7)5-11-12-10/h3-4H,2,5H2,1H3
InChIKeyDTWVJGBBWQEMDX-UHFFFAOYSA-N
MW239.26 g/mol
LogP2.30
Rot. Bonds5

About ethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate

ethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate (PubChem CID 22120824) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is ethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate
PubChem CID22120824
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Nameethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(CN=[N+]=[N-])s1
InChIInChI=1S/C9H9N3O3S/c1-2-15-9(14)8(13)7-4-3-6(16-7)5-11-12-10/h3-4H,2,5H2,1H3
InChIKeyDTWVJGBBWQEMDX-UHFFFAOYSA-N
XLogP2.30
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'diketo_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 ethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate (CID 22120824) is ethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(CN=[N+]=[N-])s1.
What is the InChIKey of ethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate?
The InChIKey is DTWVJGBBWQEMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-2-15-9(14)8(13)7-4-3-6(16-7)5-11-12-10/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate?
ethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate has a molecular weight of 239.26 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate is sourced from PubChem (CID 22120824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).