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

C19H14BrFN2O3S — CID 87250550

IUPAC2-(6-bromo-3-pyridinyl)-4-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
SMILESO=C(CCc1cccc(F)c1)Nc1csc(-c2ccc(Br)nc2)c1C(=O)O
InChIInChI=1S/C19H14BrFN2O3S/c20-15-6-5-12(9-22-15)18-17(19(25)26)14(10-27-18)23-16(24)7-4-11-2-1-3-13(21)8-11/h1-3,5-6,8-10H,4,7H2,(H,23,24)(H,25,26)
InChIKeyKNGFYTVDSLXPSK-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.98
Rot. Bonds6

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

2-(6-bromo-3-pyridinyl)-4-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid (PubChem CID 87250550) has the molecular formula C19H14BrFN2O3S and a molecular weight of 449.30 g/mol. Its IUPAC name is 2-(6-bromo-3-pyridinyl)-4-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(6-bromo-3-pyridinyl)-4-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
PubChem CID87250550
Molecular FormulaC19H14BrFN2O3S
Molecular Weight449.30 g/mol
Exact Mass447.99
IUPAC Name2-(6-bromo-3-pyridinyl)-4-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
SMILESO=C(CCc1cccc(F)c1)Nc1csc(-c2ccc(Br)nc2)c1C(=O)O
InChIInChI=1S/C19H14BrFN2O3S/c20-15-6-5-12(9-22-15)18-17(19(25)26)14(10-27-18)23-16(24)7-4-11-2-1-3-13(21)8-11/h1-3,5-6,8-10H,4,7H2,(H,23,24)(H,25,26)
InChIKeyKNGFYTVDSLXPSK-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'}

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Related Compounds

CID 44431741
CID 44431741
CID 49773268
CID 49773268
CID 16047821
CID 16047821
CID 46184846
CID 46184846
CID 46184847
CID 46184847
CID 46184848
CID 46184848
CID 46185108
CID 46185108
CID 46185110
CID 46185110
CID 51033580
CID 51033580
CID 53379429
CID 53379429
CID 58191129
CID 58191129
CID 58191134
CID 58191134

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-pyridinyl)-4-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(6-bromo-3-pyridinyl)-4-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid (CID 87250550) is 2-(6-bromo-3-pyridinyl)-4-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(6-bromo-3-pyridinyl)-4-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(6-bromo-3-pyridinyl)-4-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid is O=C(CCc1cccc(F)c1)Nc1csc(-c2ccc(Br)nc2)c1C(=O)O.
What is the InChIKey of 2-(6-bromo-3-pyridinyl)-4-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
The InChIKey is KNGFYTVDSLXPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN2O3S/c20-15-6-5-12(9-22-15)18-17(19(25)26)14(10-27-18)23-16(24)7-4-11-2-1-3-13(21)8-11/h1-3,5-6,8-10H,4,7H2,(H,23,24)(H,25,26).
What are the key properties of 2-(6-bromo-3-pyridinyl)-4-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
2-(6-bromo-3-pyridinyl)-4-[3-(3-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 2-(6-bromo-3-pyridinyl)-4-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 87250550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).