ethyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate

C9H9N3O2S — CID 11615506

IUPACethyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccs1)N=[N+]=[N-]
InChIInChI=1S/C9H9N3O2S/c1-2-14-9(13)8(11-12-10)6-7-4-3-5-15-7/h3-6H,2H2,1H3/b8-6-
InChIKeyUNFSXWVFUQOIRC-VURMDHGXSA-N
MW223.26 g/mol
LogP2.96
Rot. Bonds4

About ethyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate

ethyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate (PubChem CID 11615506) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is ethyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate
PubChem CID11615506
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Nameethyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccs1)N=[N+]=[N-]
InChIInChI=1S/C9H9N3O2S/c1-2-14-9(13)8(11-12-10)6-7-4-3-5-15-7/h3-6H,2H2,1H3/b8-6-
InChIKeyUNFSXWVFUQOIRC-VURMDHGXSA-N
XLogP2.96
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'Michael_acceptor_1', '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 (Z)-2-azido-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of ethyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate (CID 11615506) is ethyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate is CCOC(=O)/C(=C/c1cccs1)N=[N+]=[N-].
What is the InChIKey of ethyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate?
The InChIKey is UNFSXWVFUQOIRC-VURMDHGXSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-2-14-9(13)8(11-12-10)6-7-4-3-5-15-7/h3-6H,2H2,1H3/b8-6-.
What are the key properties of ethyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate?
ethyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate has a molecular weight of 223.26 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 11615506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).