2-bromo-6-(2-thiomorpholin-4-ylethylamino)benzoic acid

C13H17BrN2O2S — CID 106327266

IUPAC2-bromo-6-(2-thiomorpholin-4-ylethylamino)benzoic acid
SMILESO=C(O)c1c(Br)cccc1NCCN1CCSCC1
InChIInChI=1S/C13H17BrN2O2S/c14-10-2-1-3-11(12(10)13(17)18)15-4-5-16-6-8-19-9-7-16/h1-3,15H,4-9H2,(H,17,18)
InChIKeyLFNHXASJFIGJFA-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.61
Rot. Bonds5

About 2-bromo-6-(2-thiomorpholin-4-ylethylamino)benzoic acid

2-bromo-6-(2-thiomorpholin-4-ylethylamino)benzoic acid (PubChem CID 106327266) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 2-bromo-6-(2-thiomorpholin-4-ylethylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(2-thiomorpholin-4-ylethylamino)benzoic acid
PubChem CID106327266
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name2-bromo-6-(2-thiomorpholin-4-ylethylamino)benzoic acid
SMILESO=C(O)c1c(Br)cccc1NCCN1CCSCC1
InChIInChI=1S/C13H17BrN2O2S/c14-10-2-1-3-11(12(10)13(17)18)15-4-5-16-6-8-19-9-7-16/h1-3,15H,4-9H2,(H,17,18)
InChIKeyLFNHXASJFIGJFA-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

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CID 10915047
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5-bromo-2-[[(3S)-piperidin-1-ium-3-yl]amino]benzoate
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5-Bromo-2-[(3s)-Piperidin-3-Ylamino]benzoate
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5-Bromo-2-[(3r)-Piperidin-3-Ylamino]benzoic Acid
CID 44216754
5-bromo-2-[[(3S)-piperidin-3-yl]amino]benzoate
CID 49866628
5-Bromo-2-(piperidin-3-ylamino)benzoic acid
CID 74953453
4-Bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzoic acid
CID 62967013
2-[(2-Bromophenyl)methylamino]-5-fluorobenzoic acid
CID 63674515
2-[(2-Bromophenyl)methylamino]-6-fluorobenzoic acid
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2-Fluoro-6-(thian-2-ylmethylamino)benzoic acid
CID 80611970

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-thiomorpholin-4-ylethylamino)benzoic acid?
The IUPAC name of 2-bromo-6-(2-thiomorpholin-4-ylethylamino)benzoic acid (CID 106327266) is 2-bromo-6-(2-thiomorpholin-4-ylethylamino)benzoic acid.
What is the SMILES notation for 2-bromo-6-(2-thiomorpholin-4-ylethylamino)benzoic acid?
The canonical SMILES for 2-bromo-6-(2-thiomorpholin-4-ylethylamino)benzoic acid is O=C(O)c1c(Br)cccc1NCCN1CCSCC1.
What is the InChIKey of 2-bromo-6-(2-thiomorpholin-4-ylethylamino)benzoic acid?
The InChIKey is LFNHXASJFIGJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c14-10-2-1-3-11(12(10)13(17)18)15-4-5-16-6-8-19-9-7-16/h1-3,15H,4-9H2,(H,17,18).
What are the key properties of 2-bromo-6-(2-thiomorpholin-4-ylethylamino)benzoic acid?
2-bromo-6-(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 2-bromo-6-(2-thiomorpholin-4-ylethylamino)benzoic acid is sourced from PubChem (CID 106327266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).