2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid

C22H24N2O5S — CID 54364332

IUPAC2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid
SMILESCCOC(=O)COc1ccc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)cc1SC
InChIInChI=1S/C22H24N2O5S/c1-4-22(21(26)27,24-17-9-6-15(13-23)7-10-17)16-8-11-18(19(12-16)30-3)29-14-20(25)28-5-2/h6-12,24H,4-5,14H2,1-3H3,(H,26,27)
InChIKeyUOSISOJZVHUIQL-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.02
Rot. Bonds10

About 2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid

2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid (PubChem CID 54364332) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid
PubChem CID54364332
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid
SMILESCCOC(=O)COc1ccc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)cc1SC
InChIInChI=1S/C22H24N2O5S/c1-4-22(21(26)27,24-17-9-6-15(13-23)7-10-17)16-8-11-18(19(12-16)30-3)29-14-20(25)28-5-2/h6-12,24H,4-5,14H2,1-3H3,(H,26,27)
InChIKeyUOSISOJZVHUIQL-UHFFFAOYSA-N
XLogP4.02
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54006477
2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54119179
ethyl 2-(2-amino-4-cyanophenoxy)acetate
CID 61388704
2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid
CID 54170947
2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid
CID 57008301
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201
2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid
CID 22040000
2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid
CID 54185838
2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid
CID 91403826
ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 4089203
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525802
2-[5-ethoxy-2-(2-ethoxy-2-oxoethoxy)phenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]butanoic acid
CID 54355525

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid (CID 54364332) is 2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid is CCOC(=O)COc1ccc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)cc1SC.
What is the InChIKey of 2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid?
The InChIKey is UOSISOJZVHUIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-4-22(21(26)27,24-17-9-6-15(13-23)7-10-17)16-8-11-18(19(12-16)30-3)29-14-20(25)28-5-2/h6-12,24H,4-5,14H2,1-3H3,(H,26,27).
What are the key properties of 2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid?
2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid has a molecular weight of 428.51 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid is sourced from PubChem (CID 54364332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).