ethyl 2-cyano-3-(2-methylsulfanylanilino)prop-2-enoate

C13H14N2O2S — CID 3426805

IUPACethyl 2-cyano-3-(2-methylsulfanylanilino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ccccc1SC
InChIInChI=1S/C13H14N2O2S/c1-3-17-13(16)10(8-14)9-15-11-6-4-5-7-12(11)18-2/h4-7,9,15H,3H2,1-2H3
InChIKeyYGERPPOHUUISMQ-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.79
Rot. Bonds5

About ethyl 2-cyano-3-(2-methylsulfanylanilino)prop-2-enoate

ethyl 2-cyano-3-(2-methylsulfanylanilino)prop-2-enoate (PubChem CID 3426805) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2-methylsulfanylanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2-methylsulfanylanilino)prop-2-enoate
PubChem CID3426805
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Nameethyl 2-cyano-3-(2-methylsulfanylanilino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ccccc1SC
InChIInChI=1S/C13H14N2O2S/c1-3-17-13(16)10(8-14)9-15-11-6-4-5-7-12(11)18-2/h4-7,9,15H,3H2,1-2H3
InChIKeyYGERPPOHUUISMQ-UHFFFAOYSA-N
XLogP2.79
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-cyano-3-(2-methylsulfanylanilino)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(2-methylsulfanylanilino)prop-2-enoate (CID 3426805) is ethyl 2-cyano-3-(2-methylsulfanylanilino)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(2-methylsulfanylanilino)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(2-methylsulfanylanilino)prop-2-enoate is CCOC(=O)C(C#N)=CNc1ccccc1SC.
What is the InChIKey of ethyl 2-cyano-3-(2-methylsulfanylanilino)prop-2-enoate?
The InChIKey is YGERPPOHUUISMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-3-17-13(16)10(8-14)9-15-11-6-4-5-7-12(11)18-2/h4-7,9,15H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-(2-methylsulfanylanilino)prop-2-enoate?
ethyl 2-cyano-3-(2-methylsulfanylanilino)prop-2-enoate has a molecular weight of 262.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(2-methylsulfanylanilino)prop-2-enoate is sourced from PubChem (CID 3426805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).