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

C18H12BrFN2O3S — CID 141266571

IUPAC4-(4-bromophenyl)-2-[[6-(fluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(CF)n1
InChIInChI=1S/C18H12BrFN2O3S/c19-11-6-4-10(5-7-11)13-9-26-17(15(13)18(24)25)22-16(23)14-3-1-2-12(8-20)21-14/h1-7,9H,8H2,(H,22,23)(H,24,25)
InChIKeyBZITXGXVWYWNMP-UHFFFAOYSA-N
MW435.27 g/mol
LogP4.99
Rot. Bonds5

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

4-(4-bromophenyl)-2-[[6-(fluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid (PubChem CID 141266571) has the molecular formula C18H12BrFN2O3S and a molecular weight of 435.27 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[[6-(fluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[[6-(fluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid
PubChem CID141266571
Molecular FormulaC18H12BrFN2O3S
Molecular Weight435.27 g/mol
Exact Mass433.97
IUPAC Name4-(4-bromophenyl)-2-[[6-(fluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(CF)n1
InChIInChI=1S/C18H12BrFN2O3S/c19-11-6-4-10(5-7-11)13-9-26-17(15(13)18(24)25)22-16(23)14-3-1-2-12(8-20)21-14/h1-7,9H,8H2,(H,22,23)(H,24,25)
InChIKeyBZITXGXVWYWNMP-UHFFFAOYSA-N
XLogP4.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

4-(6-Bromo-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 46184847
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-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191129
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
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-[(3-fluorobenzoyl)amino]-4-(5-methyl-1H-pyrrol-2-yl)thiophene-3-carboxylic acid
CID 91038346
Tert-butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate
CID 91093037
N-[3-(dihydroxymethyl)-4-(4-methylphenyl)thiophen-2-yl]-6-fluoropyridine-2-carboxamide
CID 91325903

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[[6-(fluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[[6-(fluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid (CID 141266571) is 4-(4-bromophenyl)-2-[[6-(fluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[[6-(fluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[[6-(fluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(CF)n1.
What is the InChIKey of 4-(4-bromophenyl)-2-[[6-(fluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid?
The InChIKey is BZITXGXVWYWNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN2O3S/c19-11-6-4-10(5-7-11)13-9-26-17(15(13)18(24)25)22-16(23)14-3-1-2-12(8-20)21-14/h1-7,9H,8H2,(H,22,23)(H,24,25).
What are the key properties of 4-(4-bromophenyl)-2-[[6-(fluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[[6-(fluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid has a molecular weight of 435.27 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[[6-(fluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 141266571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).