2-[2-cyanoethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid

C26H22F2N2O4S — CID 86280920

IUPAC2-[2-cyanoethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
SMILESCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CCC#N)CC(=O)O)c2)cc1
InChIInChI=1S/C26H22F2N2O4S/c1-35-24-14-23(28)22(27)13-21(24)18-6-8-20(9-7-18)34-16-17-4-2-5-19(12-17)26(33)30(11-3-10-29)15-25(31)32/h2,4-9,12-14H,3,11,15-16H2,1H3,(H,31,32)
InChIKeyZGSRNHAKLMLCTA-UHFFFAOYSA-N
MW496.54 g/mol
LogP5.37
Rot. Bonds10

About 2-[2-cyanoethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid

2-[2-cyanoethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid (PubChem CID 86280920) has the molecular formula C26H22F2N2O4S and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-[2-cyanoethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-cyanoethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
PubChem CID86280920
Molecular FormulaC26H22F2N2O4S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Name2-[2-cyanoethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
SMILESCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CCC#N)CC(=O)O)c2)cc1
InChIInChI=1S/C26H22F2N2O4S/c1-35-24-14-23(28)22(27)13-21(24)18-6-8-20(9-7-18)34-16-17-4-2-5-19(12-17)26(33)30(11-3-10-29)15-25(31)32/h2,4-9,12-14H,3,11,15-16H2,1H3,(H,31,32)
InChIKeyZGSRNHAKLMLCTA-UHFFFAOYSA-N
XLogP5.37
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanoethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[2-cyanoethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid (CID 86280920) is 2-[2-cyanoethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-cyanoethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[2-cyanoethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid is CSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CCC#N)CC(=O)O)c2)cc1.
What is the InChIKey of 2-[2-cyanoethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid?
The InChIKey is ZGSRNHAKLMLCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O4S/c1-35-24-14-23(28)22(27)13-21(24)18-6-8-20(9-7-18)34-16-17-4-2-5-19(12-17)26(33)30(11-3-10-29)15-25(31)32/h2,4-9,12-14H,3,11,15-16H2,1H3,(H,31,32).
What are the key properties of 2-[2-cyanoethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid?
2-[2-cyanoethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid has a molecular weight of 496.54 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 86280920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).