ethyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate

C10H8ClNO2S — CID 2740506

IUPACethyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(Cl)s1
InChIInChI=1S/C10H8ClNO2S/c1-2-14-10(13)7(6-12)5-8-3-4-9(11)15-8/h3-5H,2H2,1H3
InChIKeyPTUMZNNUVNFPHT-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.87
Rot. Bonds3

About ethyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate

ethyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate (PubChem CID 2740506) has the molecular formula C10H8ClNO2S and a molecular weight of 241.70 g/mol. Its IUPAC name is ethyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate
PubChem CID2740506
Molecular FormulaC10H8ClNO2S
Molecular Weight241.70 g/mol
Exact Mass241.00
IUPAC Nameethyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(Cl)s1
InChIInChI=1S/C10H8ClNO2S/c1-2-14-10(13)7(6-12)5-8-3-4-9(11)15-8/h3-5H,2H2,1H3
InChIKeyPTUMZNNUVNFPHT-UHFFFAOYSA-N
XLogP2.87
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.87
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 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate (CID 2740506) is ethyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=Cc1ccc(Cl)s1.
What is the InChIKey of ethyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate?
The InChIKey is PTUMZNNUVNFPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S/c1-2-14-10(13)7(6-12)5-8-3-4-9(11)15-8/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate?
ethyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate has a molecular weight of 241.70 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 2740506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).