ethyl 3-[2-cyano-3-(2-methylsulfanylphenyl)naphthalen-1-yl]propanoate

C23H21NO2S — CID 91590917

IUPACethyl 3-[2-cyano-3-(2-methylsulfanylphenyl)naphthalen-1-yl]propanoate
SMILESCCOC(=O)CCc1c(C#N)c(-c2ccccc2SC)cc2ccccc12
InChIInChI=1S/C23H21NO2S/c1-3-26-23(25)13-12-18-17-9-5-4-8-16(17)14-20(21(18)15-24)19-10-6-7-11-22(19)27-2/h4-11,14H,3,12-13H2,1-2H3
InChIKeyHIKGMPRCRONDQA-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.60
Rot. Bonds6

About ethyl 3-[2-cyano-3-(2-methylsulfanylphenyl)naphthalen-1-yl]propanoate

ethyl 3-[2-cyano-3-(2-methylsulfanylphenyl)naphthalen-1-yl]propanoate (PubChem CID 91590917) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 3-[2-cyano-3-(2-methylsulfanylphenyl)naphthalen-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-cyano-3-(2-methylsulfanylphenyl)naphthalen-1-yl]propanoate
PubChem CID91590917
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Nameethyl 3-[2-cyano-3-(2-methylsulfanylphenyl)naphthalen-1-yl]propanoate
SMILESCCOC(=O)CCc1c(C#N)c(-c2ccccc2SC)cc2ccccc12
InChIInChI=1S/C23H21NO2S/c1-3-26-23(25)13-12-18-17-9-5-4-8-16(17)14-20(21(18)15-24)19-10-6-7-11-22(19)27-2/h4-11,14H,3,12-13H2,1-2H3
InChIKeyHIKGMPRCRONDQA-UHFFFAOYSA-N
XLogP5.60
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 ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-cyano-3-(2-methylsulfanylphenyl)naphthalen-1-yl]propanoate?
The IUPAC name of ethyl 3-[2-cyano-3-(2-methylsulfanylphenyl)naphthalen-1-yl]propanoate (CID 91590917) is ethyl 3-[2-cyano-3-(2-methylsulfanylphenyl)naphthalen-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-cyano-3-(2-methylsulfanylphenyl)naphthalen-1-yl]propanoate?
The canonical SMILES for ethyl 3-[2-cyano-3-(2-methylsulfanylphenyl)naphthalen-1-yl]propanoate is CCOC(=O)CCc1c(C#N)c(-c2ccccc2SC)cc2ccccc12.
What is the InChIKey of ethyl 3-[2-cyano-3-(2-methylsulfanylphenyl)naphthalen-1-yl]propanoate?
The InChIKey is HIKGMPRCRONDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-3-26-23(25)13-12-18-17-9-5-4-8-16(17)14-20(21(18)15-24)19-10-6-7-11-22(19)27-2/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of ethyl 3-[2-cyano-3-(2-methylsulfanylphenyl)naphthalen-1-yl]propanoate?
ethyl 3-[2-cyano-3-(2-methylsulfanylphenyl)naphthalen-1-yl]propanoate has a molecular weight of 375.49 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-cyano-3-(2-methylsulfanylphenyl)naphthalen-1-yl]propanoate is sourced from PubChem (CID 91590917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).