2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid

C13H15FN2O3S — CID 107794602

IUPAC2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
SMILESNc1ccc(C(=O)N2CCSCC2CC(=O)O)c(F)c1
InChIInChI=1S/C13H15FN2O3S/c14-11-5-8(15)1-2-10(11)13(19)16-3-4-20-7-9(16)6-12(17)18/h1-2,5,9H,3-4,6-7,15H2,(H,17,18)
InChIKeyZCAQJNQKRJSQKJ-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.44
Rot. Bonds3

About 2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid

2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 107794602) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
PubChem CID107794602
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
SMILESNc1ccc(C(=O)N2CCSCC2CC(=O)O)c(F)c1
InChIInChI=1S/C13H15FN2O3S/c14-11-5-8(15)1-2-10(11)13(19)16-3-4-20-7-9(16)6-12(17)18/h1-2,5,9H,3-4,6-7,15H2,(H,17,18)
InChIKeyZCAQJNQKRJSQKJ-UHFFFAOYSA-N
XLogP1.44
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445815
2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107949323
2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 114343400
2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 106500352
2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445043
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 97318583
2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107971553
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113263241
2-[4-(5-chlorothiophene-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444651

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid (CID 107794602) is 2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid is Nc1ccc(C(=O)N2CCSCC2CC(=O)O)c(F)c1.
What is the InChIKey of 2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is ZCAQJNQKRJSQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c14-11-5-8(15)1-2-10(11)13(19)16-3-4-20-7-9(16)6-12(17)18/h1-2,5,9H,3-4,6-7,15H2,(H,17,18).
What are the key properties of 2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 298.34 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 107794602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).