ethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate

C10H9N3O3S — CID 13012858

IUPACethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(C=O)s1)N=[N+]=[N-]
InChIInChI=1S/C10H9N3O3S/c1-2-16-10(15)9(12-13-11)5-7-3-4-8(6-14)17-7/h3-6H,2H2,1H3/b9-5-
InChIKeyJKMYUXLELJYZMY-UITAMQMPSA-N
MW251.27 g/mol
LogP2.77
Rot. Bonds5

About ethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate

ethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate (PubChem CID 13012858) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is ethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate
PubChem CID13012858
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Nameethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(C=O)s1)N=[N+]=[N-]
InChIInChI=1S/C10H9N3O3S/c1-2-16-10(15)9(12-13-11)5-7-3-4-8(6-14)17-7/h3-6H,2H2,1H3/b9-5-
InChIKeyJKMYUXLELJYZMY-UITAMQMPSA-N
XLogP2.77
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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'}

Analyze ethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate (CID 13012858) is ethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc(C=O)s1)N=[N+]=[N-].
What is the InChIKey of ethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate?
The InChIKey is JKMYUXLELJYZMY-UITAMQMPSA-N. The full InChI is InChI=1S/C10H9N3O3S/c1-2-16-10(15)9(12-13-11)5-7-3-4-8(6-14)17-7/h3-6H,2H2,1H3/b9-5-.
What are the key properties of ethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate?
ethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate has a molecular weight of 251.27 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 13012858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).