ethyl (E)-2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoate

C9H8ClN3O2S — CID 22934776

IUPACethyl (E)-2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1csc(Cl)c1)N=[N+]=[N-]
InChIInChI=1S/C9H8ClN3O2S/c1-2-15-9(14)7(12-13-11)3-6-4-8(10)16-5-6/h3-5H,2H2,1H3/b7-3+
InChIKeyHTRNYRWLGZOBHS-XVNBXDOJSA-N
MW257.70 g/mol
LogP3.62
Rot. Bonds4

About ethyl (E)-2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoate

ethyl (E)-2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoate (PubChem CID 22934776) has the molecular formula C9H8ClN3O2S and a molecular weight of 257.70 g/mol. Its IUPAC name is ethyl (E)-2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoate
PubChem CID22934776
Molecular FormulaC9H8ClN3O2S
Molecular Weight257.70 g/mol
Exact Mass257.00
IUPAC Nameethyl (E)-2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1csc(Cl)c1)N=[N+]=[N-]
InChIInChI=1S/C9H8ClN3O2S/c1-2-15-9(14)7(12-13-11)3-6-4-8(10)16-5-6/h3-5H,2H2,1H3/b7-3+
InChIKeyHTRNYRWLGZOBHS-XVNBXDOJSA-N
XLogP3.62
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 53.62
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 (E)-2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoate (CID 22934776) is ethyl (E)-2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoate is CCOC(=O)/C(=C\c1csc(Cl)c1)N=[N+]=[N-].
What is the InChIKey of ethyl (E)-2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoate?
The InChIKey is HTRNYRWLGZOBHS-XVNBXDOJSA-N. The full InChI is InChI=1S/C9H8ClN3O2S/c1-2-15-9(14)7(12-13-11)3-6-4-8(10)16-5-6/h3-5H,2H2,1H3/b7-3+.
What are the key properties of ethyl (E)-2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoate?
ethyl (E)-2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoate has a molecular weight of 257.70 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoate is sourced from PubChem (CID 22934776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).