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

C17H10BrFN2O3S — CID 58191129

IUPAC2-(4-bromophenyl)-4-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1
InChIInChI=1S/C17H10BrFN2O3S/c18-10-6-4-9(5-7-10)15-14(17(23)24)12(8-25-15)21-16(22)11-2-1-3-13(19)20-11/h1-8H,(H,21,22)(H,23,24)
InChIKeyJHMGVQLJINPLQU-UHFFFAOYSA-N
MW421.25 g/mol
LogP4.66
Rot. Bonds4

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

2-(4-bromophenyl)-4-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 58191129) has the molecular formula C17H10BrFN2O3S and a molecular weight of 421.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID58191129
Molecular FormulaC17H10BrFN2O3S
Molecular Weight421.25 g/mol
Exact Mass419.96
IUPAC Name2-(4-bromophenyl)-4-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1
InChIInChI=1S/C17H10BrFN2O3S/c18-10-6-4-9(5-7-10)15-14(17(23)24)12(8-25-15)21-16(22)11-2-1-3-13(19)20-11/h1-8H,(H,21,22)(H,23,24)
InChIKeyJHMGVQLJINPLQU-UHFFFAOYSA-N
XLogP4.66
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(6-Bromo-2-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 46184848
2-(4-Bromophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
CID 51033580
2-(4-Bromophenyl)-4-[(3-fluoro-8-methylindolizine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191134
2-(4-Bromophenyl)-4-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191179
4-(4-Bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
CID 58295381
4-(4-Bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58295525
4-(6-Bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 59225748
2-(6-Bromo-3-pyridinyl)-4-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 87250550
4-(4-bromophenyl)-2-[[3-fluoro-6-[(2Z,4Z)-hexa-2,4-dien-2-yl]pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 88227450
2-(6-Bromo-2-pyridinyl)-4-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 89974629
2-[4-(Bromomethyl)phenyl]-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
CID 123361463
4-(4-Bromophenyl)-2-[[3-fluoro-4-[(6-fluoropyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 140214470

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-4-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 58191129) is 2-(4-bromophenyl)-4-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-4-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is O=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1.
What is the InChIKey of 2-(4-bromophenyl)-4-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is JHMGVQLJINPLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrFN2O3S/c18-10-6-4-9(5-7-10)15-14(17(23)24)12(8-25-15)21-16(22)11-2-1-3-13(19)20-11/h1-8H,(H,21,22)(H,23,24).
What are the key properties of 2-(4-bromophenyl)-4-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
2-(4-bromophenyl)-4-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 421.25 g/mol, XLogP of 4.66, 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-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).