2-(4-bromophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid

C18H10BrF3N2O3S — CID 51033580

IUPAC2-(4-bromophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H10BrF3N2O3S/c19-11-4-1-9(2-5-11)15-14(17(26)27)12(8-28-15)24-16(25)10-3-6-13(23-7-10)18(20,21)22/h1-8H,(H,24,25)(H,26,27)
InChIKeySVIDXYPICUROKP-UHFFFAOYSA-N
MW471.25 g/mol
LogP5.54
Rot. Bonds4

About 2-(4-bromophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid

2-(4-bromophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid (PubChem CID 51033580) has the molecular formula C18H10BrF3N2O3S and a molecular weight of 471.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
PubChem CID51033580
Molecular FormulaC18H10BrF3N2O3S
Molecular Weight471.25 g/mol
Exact Mass469.95
IUPAC Name2-(4-bromophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H10BrF3N2O3S/c19-11-4-1-9(2-5-11)15-14(17(26)27)12(8-28-15)24-16(25)10-3-6-13(23-7-10)18(20,21)22/h1-8H,(H,24,25)(H,26,27)
InChIKeySVIDXYPICUROKP-UHFFFAOYSA-N
XLogP5.54
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.25
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid (CID 51033580) is 2-(4-bromophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid is O=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-(4-bromophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid?
The InChIKey is SVIDXYPICUROKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrF3N2O3S/c19-11-4-1-9(2-5-11)15-14(17(26)27)12(8-28-15)24-16(25)10-3-6-13(23-7-10)18(20,21)22/h1-8H,(H,24,25)(H,26,27).
What are the key properties of 2-(4-bromophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid?
2-(4-bromophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid has a molecular weight of 471.25 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 51033580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).