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

C29H32F2N2O4S — CID 118872662

IUPAC2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
SMILESCCN(CC)CCN(CC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1
InChIInChI=1S/C29H32F2N2O4S/c1-4-32(5-2)13-14-33(18-28(34)35)29(36)22-8-6-7-20(15-22)19-37-23-11-9-21(10-12-23)24-16-25(30)26(31)17-27(24)38-3/h6-12,15-17H,4-5,13-14,18-19H2,1-3H3,(H,34,35)
InChIKeyWQWUWUKBUJCGPX-UHFFFAOYSA-N
MW542.65 g/mol
LogP5.80
Rot. Bonds13

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

2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid (PubChem CID 118872662) has the molecular formula C29H32F2N2O4S and a molecular weight of 542.65 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
PubChem CID118872662
Molecular FormulaC29H32F2N2O4S
Molecular Weight542.65 g/mol
Exact Mass542.21
IUPAC Name2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
SMILESCCN(CC)CCN(CC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1
InChIInChI=1S/C29H32F2N2O4S/c1-4-32(5-2)13-14-33(18-28(34)35)29(36)22-8-6-7-20(15-22)19-37-23-11-9-21(10-12-23)24-16-25(30)26(31)17-27(24)38-3/h6-12,15-17H,4-5,13-14,18-19H2,1-3H3,(H,34,35)
InChIKeyWQWUWUKBUJCGPX-UHFFFAOYSA-N
XLogP5.80
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid with MolForge

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Related Compounds

2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872754
3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 86305439
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid
CID 118872858
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid
CID 118872747
ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate
CID 118872917
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid
CID 118872893
[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate
CID 118872714
benzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate
CID 118872895
ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate
CID 118872920
[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate
CID 118872639
ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate
CID 118872926
2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 118872855

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid (CID 118872662) is 2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid is CCN(CC)CCN(CC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1.
What is the InChIKey of 2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid?
The InChIKey is WQWUWUKBUJCGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N2O4S/c1-4-32(5-2)13-14-33(18-28(34)35)29(36)22-8-6-7-20(15-22)19-37-23-11-9-21(10-12-23)24-16-25(30)26(31)17-27(24)38-3/h6-12,15-17H,4-5,13-14,18-19H2,1-3H3,(H,34,35).
What are the key properties of 2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid?
2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid has a molecular weight of 542.65 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 118872662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).