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

C8H7N3O2S — CID 102087707

IUPACmethyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate
SMILESCOC(=O)/C(=C/c1cccs1)N=[N+]=[N-]
InChIInChI=1S/C8H7N3O2S/c1-13-8(12)7(10-11-9)5-6-3-2-4-14-6/h2-5H,1H3/b7-5-
InChIKeyCUEPREBRUSBYEG-ALCCZGGFSA-N
MW209.23 g/mol
LogP2.57
Rot. Bonds3

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

methyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate (PubChem CID 102087707) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is methyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate
PubChem CID102087707
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Namemethyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate
SMILESCOC(=O)/C(=C/c1cccs1)N=[N+]=[N-]
InChIInChI=1S/C8H7N3O2S/c1-13-8(12)7(10-11-9)5-6-3-2-4-14-6/h2-5H,1H3/b7-5-
InChIKeyCUEPREBRUSBYEG-ALCCZGGFSA-N
XLogP2.57
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 52.57
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 methyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of methyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate (CID 102087707) is methyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate is COC(=O)/C(=C/c1cccs1)N=[N+]=[N-].
What is the InChIKey of methyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate?
The InChIKey is CUEPREBRUSBYEG-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H7N3O2S/c1-13-8(12)7(10-11-9)5-6-3-2-4-14-6/h2-5H,1H3/b7-5-.
What are the key properties of methyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate?
methyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate has a molecular weight of 209.23 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-azido-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 102087707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).