ethyl 2-cyano-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate

C23H21NO2S — CID 11474316

IUPACethyl 2-cyano-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate
SMILESCCOC(=O)C(C#N)C(c1ccccc1SC)c1cccc2ccccc12
InChIInChI=1S/C23H21NO2S/c1-3-26-23(25)20(15-24)22(19-12-6-7-14-21(19)27-2)18-13-8-10-16-9-4-5-11-17(16)18/h4-14,20,22H,3H2,1-2H3
InChIKeyUKJBHLYMJLKGGB-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.40
Rot. Bonds6

About ethyl 2-cyano-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate

ethyl 2-cyano-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate (PubChem CID 11474316) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate
PubChem CID11474316
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Nameethyl 2-cyano-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate
SMILESCCOC(=O)C(C#N)C(c1ccccc1SC)c1cccc2ccccc12
InChIInChI=1S/C23H21NO2S/c1-3-26-23(25)20(15-24)22(19-12-6-7-14-21(19)27-2)18-13-8-10-16-9-4-5-11-17(16)18/h4-14,20,22H,3H2,1-2H3
InChIKeyUKJBHLYMJLKGGB-UHFFFAOYSA-N
XLogP5.40
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-cyano-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate 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 2-cyano-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate?
The IUPAC name of ethyl 2-cyano-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate (CID 11474316) is ethyl 2-cyano-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for ethyl 2-cyano-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate?
The canonical SMILES for ethyl 2-cyano-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate is CCOC(=O)C(C#N)C(c1ccccc1SC)c1cccc2ccccc12.
What is the InChIKey of ethyl 2-cyano-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate?
The InChIKey is UKJBHLYMJLKGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-3-26-23(25)20(15-24)22(19-12-6-7-14-21(19)27-2)18-13-8-10-16-9-4-5-11-17(16)18/h4-14,20,22H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate?
ethyl 2-cyano-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate has a molecular weight of 375.49 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 11474316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).