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

C24H23NO2S — CID 23634862

IUPACethyl 2-cyano-2-methyl-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate
SMILESCCOC(=O)C(C)(C#N)C(c1ccccc1SC)c1cccc2ccccc12
InChIInChI=1S/C24H23NO2S/c1-4-27-23(26)24(2,16-25)22(20-13-7-8-15-21(20)28-3)19-14-9-11-17-10-5-6-12-18(17)19/h5-15,22H,4H2,1-3H3
InChIKeyPTJROIWCFDPTEE-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.79
Rot. Bonds6

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

ethyl 2-cyano-2-methyl-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate (PubChem CID 23634862) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is ethyl 2-cyano-2-methyl-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-methyl-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate
PubChem CID23634862
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Nameethyl 2-cyano-2-methyl-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate
SMILESCCOC(=O)C(C)(C#N)C(c1ccccc1SC)c1cccc2ccccc12
InChIInChI=1S/C24H23NO2S/c1-4-27-23(26)24(2,16-25)22(20-13-7-8-15-21(20)28-3)19-14-9-11-17-10-5-6-12-18(17)19/h5-15,22H,4H2,1-3H3
InChIKeyPTJROIWCFDPTEE-UHFFFAOYSA-N
XLogP5.79
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-cyano-2-methyl-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-2-methyl-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate?
The IUPAC name of ethyl 2-cyano-2-methyl-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate (CID 23634862) is ethyl 2-cyano-2-methyl-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for ethyl 2-cyano-2-methyl-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate?
The canonical SMILES for ethyl 2-cyano-2-methyl-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate is CCOC(=O)C(C)(C#N)C(c1ccccc1SC)c1cccc2ccccc12.
What is the InChIKey of ethyl 2-cyano-2-methyl-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate?
The InChIKey is PTJROIWCFDPTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2S/c1-4-27-23(26)24(2,16-25)22(20-13-7-8-15-21(20)28-3)19-14-9-11-17-10-5-6-12-18(17)19/h5-15,22H,4H2,1-3H3.
What are the key properties of ethyl 2-cyano-2-methyl-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate?
ethyl 2-cyano-2-methyl-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate has a molecular weight of 389.52 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-methyl-3-(2-methylsulfanylphenyl)-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 23634862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).