4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid

C19H14BrFN2O3S — CID 59225748

IUPAC4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
SMILESO=C(CCc1ccc(F)cc1)Nc1scc(-c2cccc(Br)n2)c1C(=O)O
InChIInChI=1S/C19H14BrFN2O3S/c20-15-3-1-2-14(22-15)13-10-27-18(17(13)19(25)26)23-16(24)9-6-11-4-7-12(21)8-5-11/h1-5,7-8,10H,6,9H2,(H,23,24)(H,25,26)
InChIKeyJZWLTEBXJSAJIP-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.98
Rot. Bonds6

About 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid

4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid (PubChem CID 59225748) has the molecular formula C19H14BrFN2O3S and a molecular weight of 449.30 g/mol. Its IUPAC name is 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
PubChem CID59225748
Molecular FormulaC19H14BrFN2O3S
Molecular Weight449.30 g/mol
Exact Mass447.99
IUPAC Name4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
SMILESO=C(CCc1ccc(F)cc1)Nc1scc(-c2cccc(Br)n2)c1C(=O)O
InChIInChI=1S/C19H14BrFN2O3S/c20-15-3-1-2-14(22-15)13-10-27-18(17(13)19(25)26)23-16(24)9-6-11-4-7-12(21)8-5-11/h1-5,7-8,10H,6,9H2,(H,23,24)(H,25,26)
InChIKeyJZWLTEBXJSAJIP-UHFFFAOYSA-N
XLogP4.98
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[5-(2-Fluorophenyl)-2-pyridinyl]propanoylamino]thiophene-3-carboxylic acid
CID 16047821
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-[4-(4-fluorophenyl)-2-oxobutyl]thiophene-3-carboxylic acid
CID 58337849
N-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide
CID 59225749
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

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid (CID 59225748) is 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid is O=C(CCc1ccc(F)cc1)Nc1scc(-c2cccc(Br)n2)c1C(=O)O.
What is the InChIKey of 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
The InChIKey is JZWLTEBXJSAJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN2O3S/c20-15-3-1-2-14(22-15)13-10-27-18(17(13)19(25)26)23-16(24)9-6-11-4-7-12(21)8-5-11/h1-5,7-8,10H,6,9H2,(H,23,24)(H,25,26).
What are the key properties of 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid has a molecular weight of 449.30 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 59225748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).