2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoic acid

C7H4ClN3O2S — CID 139995164

IUPAC2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoic acid
SMILES[N-]=[N+]=NC(=Cc1csc(Cl)c1)C(=O)O
InChIInChI=1S/C7H4ClN3O2S/c8-6-2-4(3-14-6)1-5(7(12)13)10-11-9/h1-3H,(H,12,13)
InChIKeyUKIRODVBFUETID-UHFFFAOYSA-N
MW229.65 g/mol
LogP3.14
Rot. Bonds3

About 2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoic acid

2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoic acid (PubChem CID 139995164) has the molecular formula C7H4ClN3O2S and a molecular weight of 229.65 g/mol. Its IUPAC name is 2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoic acid
PubChem CID139995164
Molecular FormulaC7H4ClN3O2S
Molecular Weight229.65 g/mol
Exact Mass228.97
IUPAC Name2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoic acid
SMILES[N-]=[N+]=NC(=Cc1csc(Cl)c1)C(=O)O
InChIInChI=1S/C7H4ClN3O2S/c8-6-2-4(3-14-6)1-5(7(12)13)10-11-9/h1-3H,(H,12,13)
InChIKeyUKIRODVBFUETID-UHFFFAOYSA-N
XLogP3.14
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.65
LogP ≤ 53.14
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': '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 2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoic acid?
The IUPAC name of 2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoic acid (CID 139995164) is 2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoic acid.
What is the SMILES notation for 2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoic acid?
The canonical SMILES for 2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoic acid is [N-]=[N+]=NC(=Cc1csc(Cl)c1)C(=O)O.
What is the InChIKey of 2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoic acid?
The InChIKey is UKIRODVBFUETID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O2S/c8-6-2-4(3-14-6)1-5(7(12)13)10-11-9/h1-3H,(H,12,13).
What are the key properties of 2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoic acid?
2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoic acid has a molecular weight of 229.65 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoic acid is sourced from PubChem (CID 139995164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).