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

C19H14BrFN2O3S — CID 46184847

IUPAC4-(6-bromo-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
SMILESO=C(CCc1cccc(F)c1)Nc1scc(-c2ccc(Br)nc2)c1C(=O)O
InChIInChI=1S/C19H14BrFN2O3S/c20-15-6-5-12(9-22-15)14-10-27-18(17(14)19(25)26)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)
InChIKeyRLUWZEGXZNUOCW-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.98
Rot. Bonds6

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

4-(6-bromo-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid (PubChem CID 46184847) has the molecular formula C19H14BrFN2O3S and a molecular weight of 449.30 g/mol. Its IUPAC name is 4-(6-bromo-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(6-bromo-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
PubChem CID46184847
Molecular FormulaC19H14BrFN2O3S
Molecular Weight449.30 g/mol
Exact Mass447.99
IUPAC Name4-(6-bromo-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
SMILESO=C(CCc1cccc(F)c1)Nc1scc(-c2ccc(Br)nc2)c1C(=O)O
InChIInChI=1S/C19H14BrFN2O3S/c20-15-6-5-12(9-22-15)14-10-27-18(17(14)19(25)26)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)
InChIKeyRLUWZEGXZNUOCW-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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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(6-bromo-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid (CID 46184847) is 4-(6-bromo-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(6-bromo-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(6-bromo-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid is O=C(CCc1cccc(F)c1)Nc1scc(-c2ccc(Br)nc2)c1C(=O)O.
What is the InChIKey of 4-(6-bromo-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
The InChIKey is RLUWZEGXZNUOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN2O3S/c20-15-6-5-12(9-22-15)14-10-27-18(17(14)19(25)26)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 4-(6-bromo-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
4-(6-bromo-3-pyridinyl)-2-[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 4-(6-bromo-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 46184847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).