2-[3-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]phenoxy]acetic acid

C17H23NO4S — CID 119187152

IUPAC2-[3-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]phenoxy]acetic acid
SMILESCCSC1CCC(N(C)C(=O)c2cccc(OCC(=O)O)c2)C1
InChIInChI=1S/C17H23NO4S/c1-3-23-15-8-7-13(10-15)18(2)17(21)12-5-4-6-14(9-12)22-11-16(19)20/h4-6,9,13,15H,3,7-8,10-11H2,1-2H3,(H,19,20)
InChIKeyWRNOEDKHGZHJGG-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.90
Rot. Bonds7

About 2-[3-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]phenoxy]acetic acid

2-[3-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]phenoxy]acetic acid (PubChem CID 119187152) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-[3-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]phenoxy]acetic acid
PubChem CID119187152
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name2-[3-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]phenoxy]acetic acid
SMILESCCSC1CCC(N(C)C(=O)c2cccc(OCC(=O)O)c2)C1
InChIInChI=1S/C17H23NO4S/c1-3-23-15-8-7-13(10-15)18(2)17(21)12-5-4-6-14(9-12)22-11-16(19)20/h4-6,9,13,15H,3,7-8,10-11H2,1-2H3,(H,19,20)
InChIKeyWRNOEDKHGZHJGG-UHFFFAOYSA-N
XLogP2.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[methyl(oxolan-3-yl)carbamoyl]phenoxy]acetic acid
CID 120691080
N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-N-methyl-3-(propanoylamino)benzamide
CID 97095251
4-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]pyridine-2-carboxylic acid
CID 119187147
N-(3-ethylsulfanylcyclopentyl)-N,6-dimethylpyridine-3-carboxamide
CID 71993569
2-[3-[cyclopropyl(2,2-difluoroethyl)carbamoyl]phenoxy]acetic acid
CID 119184539
2-[3-[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]phenoxy]acetic acid
CID 119187218
3-ethoxy-N-methyl-N-piperidin-4-ylbenzamide
CID 119443526
3-(dimethylamino)-N-methyl-N-[(1S,3R)-3-methylsulfanylcyclopentyl]benzamide
CID 95898425
2-[3-[cyclohexyl(cyclopropylmethyl)carbamoyl]phenoxy]acetic acid
CID 119183937
2-[3-[ethyl(oxan-3-yl)carbamoyl]phenoxy]acetic acid
CID 154741966
2-[3-[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]phenoxy]acetic acid
CID 119179589
5-amino-N-(3-ethylsulfanylcyclopentyl)-N,2-dimethylbenzamide;hydrochloride
CID 120638288

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]phenoxy]acetic acid (CID 119187152) is 2-[3-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]phenoxy]acetic acid is CCSC1CCC(N(C)C(=O)c2cccc(OCC(=O)O)c2)C1.
What is the InChIKey of 2-[3-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]phenoxy]acetic acid?
The InChIKey is WRNOEDKHGZHJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-3-23-15-8-7-13(10-15)18(2)17(21)12-5-4-6-14(9-12)22-11-16(19)20/h4-6,9,13,15H,3,7-8,10-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]phenoxy]acetic acid?
2-[3-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]phenoxy]acetic acid has a molecular weight of 337.44 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 119187152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).