2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid

C14H17FN2O3S — CID 66442954

IUPAC2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H17FN2O3S/c15-10-1-3-11(4-2-10)16-13(18)8-17-5-6-21-9-12(17)7-14(19)20/h1-4,12H,5-9H2,(H,16,18)(H,19,20)
InChIKeyFIRXLOXNKVVQMP-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.66
Rot. Bonds5

About 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66442954) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
PubChem CID66442954
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H17FN2O3S/c15-10-1-3-11(4-2-10)16-13(18)8-17-5-6-21-9-12(17)7-14(19)20/h1-4,12H,5-9H2,(H,16,18)(H,19,20)
InChIKeyFIRXLOXNKVVQMP-UHFFFAOYSA-N
XLogP1.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-anilino-2-oxoethyl)thiomorpholin-3-yl]acetic acid
CID 66445341
2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66444586
2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid
CID 66443588
N-(4-fluorophenyl)-2-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]acetamide
CID 99779305
N-(4-fluorophenyl)-2-[2-(2-oxopropyl)pyrrolidin-1-yl]acetamide
CID 79546400
2-[4-[2-(2-acetylhydrazinyl)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66443982
2-[1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-2-yl]acetic acid
CID 61010278
N-(4-fluorophenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide;hydrochloride
CID 119928502
N-(4-fluorophenyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]acetamide
CID 62467277
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905963
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444323

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid (CID 66442954) is 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is FIRXLOXNKVVQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c15-10-1-3-11(4-2-10)16-13(18)8-17-5-6-21-9-12(17)7-14(19)20/h1-4,12H,5-9H2,(H,16,18)(H,19,20).
What are the key properties of 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 312.37 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66442954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).