ethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate

C10H9NO2S — CID 696310

IUPACethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccs1
InChIInChI=1S/C10H9NO2S/c1-2-13-10(12)8(7-11)6-9-4-3-5-14-9/h3-6H,2H2,1H3/b8-6+
InChIKeyRULXBTAXOUSEDI-SOFGYWHQSA-N
MW207.25 g/mol
LogP2.22
Rot. Bonds3

About ethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate

ethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate (PubChem CID 696310) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
PubChem CID696310
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Nameethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccs1
InChIInChI=1S/C10H9NO2S/c1-2-13-10(12)8(7-11)6-9-4-3-5-14-9/h3-6H,2H2,1H3/b8-6+
InChIKeyRULXBTAXOUSEDI-SOFGYWHQSA-N
XLogP2.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate (CID 696310) is ethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate is CCOC(=O)/C(C#N)=C/c1cccs1.
What is the InChIKey of ethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate?
The InChIKey is RULXBTAXOUSEDI-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-2-13-10(12)8(7-11)6-9-4-3-5-14-9/h3-6H,2H2,1H3/b8-6+.
What are the key properties of ethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate?
ethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate has a molecular weight of 207.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 696310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).