3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid

C13H17BrN2O2S — CID 106327268

IUPAC3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)cc(NCCN2CCSCC2)c1
InChIInChI=1S/C13H17BrN2O2S/c14-11-7-10(13(17)18)8-12(9-11)15-1-2-16-3-5-19-6-4-16/h7-9,15H,1-6H2,(H,17,18)
InChIKeySBDWRJQJCXUDAN-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.61
Rot. Bonds5

About 3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid

3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid (PubChem CID 106327268) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid
PubChem CID106327268
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)cc(NCCN2CCSCC2)c1
InChIInChI=1S/C13H17BrN2O2S/c14-11-7-10(13(17)18)8-12(9-11)15-1-2-16-3-5-19-6-4-16/h7-9,15H,1-6H2,(H,17,18)
InChIKeySBDWRJQJCXUDAN-UHFFFAOYSA-N
XLogP2.61
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325856
3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
CID 102823430
3-bromo-5-(pentylamino)benzoic acid
CID 102822403
3-bromo-5-(2-sulfamoylethylamino)benzoic acid
CID 102822453
3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid
CID 106325988
5-chloro-6-(2-thiomorpholin-4-ylethylamino)pyridine-3-carboxylic acid
CID 114173858
1-(3-bromophenyl)-3-thiomorpholin-4-ylpropan-1-one
CID 55094321
3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid
CID 102822523
3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid
CID 102822587
2-bromo-6-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106327266
3-bromo-5-(thian-2-ylmethylamino)benzoic acid
CID 102823212
3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid
CID 102822928

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid?
The IUPAC name of 3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid (CID 106327268) is 3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid.
What is the SMILES notation for 3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid?
The canonical SMILES for 3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid is O=C(O)c1cc(Br)cc(NCCN2CCSCC2)c1.
What is the InChIKey of 3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid?
The InChIKey is SBDWRJQJCXUDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c14-11-7-10(13(17)18)8-12(9-11)15-1-2-16-3-5-19-6-4-16/h7-9,15H,1-6H2,(H,17,18).
What are the key properties of 3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid?
3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid has a molecular weight of 345.26 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid is sourced from PubChem (CID 106327268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).