2-fluoro-6-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid

C13H15FN2O3S — CID 66421077

IUPAC2-fluoro-6-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
SMILESO=C(CC1CSCCN1)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C13H15FN2O3S/c14-9-2-1-3-10(12(9)13(18)19)16-11(17)6-8-7-20-5-4-15-8/h1-3,8,15H,4-7H2,(H,16,17)(H,18,19)
InChIKeyMSKJLZIXARMGJP-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.56
Rot. Bonds4

About 2-fluoro-6-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid

2-fluoro-6-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid (PubChem CID 66421077) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-fluoro-6-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
PubChem CID66421077
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name2-fluoro-6-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
SMILESO=C(CC1CSCCN1)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C13H15FN2O3S/c14-9-2-1-3-10(12(9)13(18)19)16-11(17)6-8-7-20-5-4-15-8/h1-3,8,15H,4-7H2,(H,16,17)(H,18,19)
InChIKeyMSKJLZIXARMGJP-UHFFFAOYSA-N
XLogP1.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyano-3-fluorophenyl)-2-thiomorpholin-3-ylacetamide
CID 66420632
4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
CID 66421304
2-[(2-cyclopropylacetyl)amino]-6-fluorobenzoic acid
CID 43442755
N-[2-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]pyrrolidine-1-carboxamide
CID 119937230
N-[2-methyl-3-(trifluoromethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936226
2-thiomorpholin-3-yl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 66421203
N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935046
N-(2-pyrrolidin-1-ylphenyl)-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119934863
N-[2-(dimethylamino)phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941042
N-[2-[(dimethylamino)methyl]phenyl]-2-thiomorpholin-3-ylacetamide
CID 66420040
2-thiomorpholin-3-yl-N-(3,4,5-trifluorophenyl)acetamide
CID 66420511
2-thiomorpholin-3-yl-N-[2-(trifluoromethylsulfanyl)phenyl]acetamide;hydrochloride
CID 119936148

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-6-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid (CID 66421077) is 2-fluoro-6-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid is O=C(CC1CSCCN1)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid?
The InChIKey is MSKJLZIXARMGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c14-9-2-1-3-10(12(9)13(18)19)16-11(17)6-8-7-20-5-4-15-8/h1-3,8,15H,4-7H2,(H,16,17)(H,18,19).
What are the key properties of 2-fluoro-6-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid?
2-fluoro-6-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid has a molecular weight of 298.34 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid is sourced from PubChem (CID 66421077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).