2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid

C16H20FNO4S — CID 119210624

IUPAC2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
SMILESCOc1ccc(CCC(=O)N2CCSCC2CC(=O)O)cc1F
InChIInChI=1S/C16H20FNO4S/c1-22-14-4-2-11(8-13(14)17)3-5-15(19)18-6-7-23-10-12(18)9-16(20)21/h2,4,8,12H,3,5-7,9-10H2,1H3,(H,20,21)
InChIKeyRGSXTRHZTXYCMC-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.19
Rot. Bonds6

About 2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210624) has the molecular formula C16H20FNO4S and a molecular weight of 341.40 g/mol. Its IUPAC name is 2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210624
Molecular FormulaC16H20FNO4S
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC Name2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
SMILESCOc1ccc(CCC(=O)N2CCSCC2CC(=O)O)cc1F
InChIInChI=1S/C16H20FNO4S/c1-22-14-4-2-11(8-13(14)17)3-5-15(19)18-6-7-23-10-12(18)9-16(20)21/h2,4,8,12H,3,5-7,9-10H2,1H3,(H,20,21)
InChIKeyRGSXTRHZTXYCMC-UHFFFAOYSA-N
XLogP2.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]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-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 120520746
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 125119654
2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445043
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119466699
2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]morpholin-2-yl]acetic acid
CID 119248355
2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 97318583
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 75405723
2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid
CID 119210151
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119373451
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119373450
2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 66443081
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 51275806

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid (CID 119210624) is 2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid is COc1ccc(CCC(=O)N2CCSCC2CC(=O)O)cc1F.
What is the InChIKey of 2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is RGSXTRHZTXYCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4S/c1-22-14-4-2-11(8-13(14)17)3-5-15(19)18-6-7-23-10-12(18)9-16(20)21/h2,4,8,12H,3,5-7,9-10H2,1H3,(H,20,21).
What are the key properties of 2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 341.40 g/mol, XLogP of 2.19, 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-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).