2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid

C20H20FNO4S — CID 119210179

IUPAC2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cccc(COc2cccc(F)c2)c1
InChIInChI=1S/C20H20FNO4S/c21-16-5-2-6-18(10-16)26-12-14-3-1-4-15(9-14)20(25)22-7-8-27-13-17(22)11-19(23)24/h1-6,9-10,17H,7-8,11-13H2,(H,23,24)
InChIKeyOSUMDGFKKFRYQN-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.44
Rot. Bonds6

About 2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210179) has the molecular formula C20H20FNO4S and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210179
Molecular FormulaC20H20FNO4S
Molecular Weight389.45 g/mol
Exact Mass389.11
IUPAC Name2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cccc(COc2cccc(F)c2)c1
InChIInChI=1S/C20H20FNO4S/c21-16-5-2-6-18(10-16)26-12-14-3-1-4-15(9-14)20(25)22-7-8-27-13-17(22)11-19(23)24/h1-6,9-10,17H,7-8,11-13H2,(H,23,24)
InChIKeyOSUMDGFKKFRYQN-UHFFFAOYSA-N
XLogP3.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(phenoxymethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210867
2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210082
2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210824
2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210932
(2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119365906
[3-[(3-fluorophenoxy)methyl]phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650326
[3-[(3-fluorophenoxy)methyl]phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401906
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124611616
[(3R)-3-aminopiperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124593731
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid (CID 119210179) is 2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1cccc(COc2cccc(F)c2)c1.
What is the InChIKey of 2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is OSUMDGFKKFRYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4S/c21-16-5-2-6-18(10-16)26-12-14-3-1-4-15(9-14)20(25)22-7-8-27-13-17(22)11-19(23)24/h1-6,9-10,17H,7-8,11-13H2,(H,23,24).
What are the key properties of 2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 389.45 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).