2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid

C14H13BrFNO2S — CID 107540068

IUPAC2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
SMILESCC(Cc1ccsc1)Nc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C14H13BrFNO2S/c1-8(6-9-4-5-20-7-9)17-11-3-2-10(14(18)19)12(15)13(11)16/h2-5,7-8,17H,6H2,1H3,(H,18,19)
InChIKeyMCKKBSXPUIDEKU-UHFFFAOYSA-N
MW358.23 g/mol
LogP4.39
Rot. Bonds5

About 2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid

2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid (PubChem CID 107540068) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
PubChem CID107540068
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC Name2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
SMILESCC(Cc1ccsc1)Nc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C14H13BrFNO2S/c1-8(6-9-4-5-20-7-9)17-11-3-2-10(14(18)19)12(15)13(11)16/h2-5,7-8,17H,6H2,1H3,(H,18,19)
InChIKeyMCKKBSXPUIDEKU-UHFFFAOYSA-N
XLogP4.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid
CID 107540257
5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 62516052
2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 83215271
2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid
CID 107540488
2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid
CID 107540507
2-chloro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 62711700
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid
CID 107540046
2-(1-thiophen-3-ylpropan-2-ylcarbamoyl)benzoic acid
CID 61475052
2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
CID 107540073
5-(1-thiophen-3-ylpropan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 64630914
2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid
CID 107540006

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid (CID 107540068) is 2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid is CC(Cc1ccsc1)Nc1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid?
The InChIKey is MCKKBSXPUIDEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c1-8(6-9-4-5-20-7-9)17-11-3-2-10(14(18)19)12(15)13(11)16/h2-5,7-8,17H,6H2,1H3,(H,18,19).
What are the key properties of 2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid?
2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid has a molecular weight of 358.23 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 107540068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).