4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid

C13H14F2N2O3S — CID 66421304

IUPAC4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
SMILESO=C(CC1CSCCN1)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H14F2N2O3S/c14-9-4-8(13(19)20)11(5-10(9)15)17-12(18)3-7-6-21-2-1-16-7/h4-5,7,16H,1-3,6H2,(H,17,18)(H,19,20)
InChIKeyCUBJMIBWGWSZON-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.70
Rot. Bonds4

About 4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid

4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid (PubChem CID 66421304) has the molecular formula C13H14F2N2O3S and a molecular weight of 316.33 g/mol. Its IUPAC name is 4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
PubChem CID66421304
Molecular FormulaC13H14F2N2O3S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
SMILESO=C(CC1CSCCN1)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H14F2N2O3S/c14-9-4-8(13(19)20)11(5-10(9)15)17-12(18)3-7-6-21-2-1-16-7/h4-5,7,16H,1-3,6H2,(H,17,18)(H,19,20)
InChIKeyCUBJMIBWGWSZON-UHFFFAOYSA-N
XLogP1.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
CID 66421077
5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
CID 115411406
2-thiomorpholin-3-yl-N-(3,4,5-trifluorophenyl)acetamide
CID 66420511
N-(3,5-difluorophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935785
3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
CID 66420522
4-chloro-N-ethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]benzamide;hydrochloride
CID 119936426
N-(4-fluoro-3-methylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66420709
N-(3-bromo-4-fluorophenyl)-2-thiomorpholin-3-ylacetamide
CID 115746725
N-(2-cyano-3-fluorophenyl)-2-thiomorpholin-3-ylacetamide
CID 66420632
N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-2-thiomorpholin-3-ylacetamide
CID 119939533
N-(5-fluoro-2-pyridinyl)-2-thiomorpholin-3-ylacetamide
CID 66420730
N-(5-chloro-2-ethylsulfanylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938825

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid (CID 66421304) is 4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid is O=C(CC1CSCCN1)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid?
The InChIKey is CUBJMIBWGWSZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3S/c14-9-4-8(13(19)20)11(5-10(9)15)17-12(18)3-7-6-21-2-1-16-7/h4-5,7,16H,1-3,6H2,(H,17,18)(H,19,20).
What are the key properties of 4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid?
4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid has a molecular weight of 316.33 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid is sourced from PubChem (CID 66421304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).