4-[5-bromo-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide

C17H12BrFN4O2S — CID 136997333

IUPAC4-[5-bromo-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
SMILES[H]/N=C(\c1csc(C(N)=O)c1)c1c(Nc2ccccc2F)c(Br)c[nH]c1=O
InChIInChI=1S/C17H12BrFN4O2S/c18-9-6-22-17(25)13(14(20)8-5-12(16(21)24)26-7-8)15(9)23-11-4-2-1-3-10(11)19/h1-7,20H,(H2,21,24)(H2,22,23,25)/b20-14+
InChIKeyHEEJTJDHUPTOOI-XSFVSMFZSA-N
MW435.28 g/mol
LogP3.60
Rot. Bonds5

About 4-[5-bromo-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide

4-[5-bromo-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide (PubChem CID 136997333) has the molecular formula C17H12BrFN4O2S and a molecular weight of 435.28 g/mol. Its IUPAC name is 4-[5-bromo-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[5-bromo-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
PubChem CID136997333
Molecular FormulaC17H12BrFN4O2S
Molecular Weight435.28 g/mol
Exact Mass433.98
IUPAC Name4-[5-bromo-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
SMILES[H]/N=C(\c1csc(C(N)=O)c1)c1c(Nc2ccccc2F)c(Br)c[nH]c1=O
InChIInChI=1S/C17H12BrFN4O2S/c18-9-6-22-17(25)13(14(20)8-5-12(16(21)24)26-7-8)15(9)23-11-4-2-1-3-10(11)19/h1-7,20H,(H2,21,24)(H2,22,23,25)/b20-14+
InChIKeyHEEJTJDHUPTOOI-XSFVSMFZSA-N
XLogP3.60
TPSA111.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
The IUPAC name of 4-[5-bromo-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide (CID 136997333) is 4-[5-bromo-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[5-bromo-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
The canonical SMILES for 4-[5-bromo-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide is [H]/N=C(\c1csc(C(N)=O)c1)c1c(Nc2ccccc2F)c(Br)c[nH]c1=O.
What is the InChIKey of 4-[5-bromo-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
The InChIKey is HEEJTJDHUPTOOI-XSFVSMFZSA-N. The full InChI is InChI=1S/C17H12BrFN4O2S/c18-9-6-22-17(25)13(14(20)8-5-12(16(21)24)26-7-8)15(9)23-11-4-2-1-3-10(11)19/h1-7,20H,(H2,21,24)(H2,22,23,25)/b20-14+.
What are the key properties of 4-[5-bromo-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
4-[5-bromo-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide has a molecular weight of 435.28 g/mol, XLogP of 3.60, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide is sourced from PubChem (CID 136997333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).