4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide

C17H11ClF2N4O2S — CID 136997332

IUPAC4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
SMILES[H]/N=C(\c1csc(C(N)=O)c1)c1c(Nc2c(F)cccc2F)c(Cl)c[nH]c1=O
InChIInChI=1S/C17H11ClF2N4O2S/c18-8-5-23-17(26)12(13(21)7-4-11(16(22)25)27-6-7)14(8)24-15-9(19)2-1-3-10(15)20/h1-6,21H,(H2,22,25)(H2,23,24,26)/b21-13+
InChIKeyKJSIIKKPSRKDAJ-FYJGNVAPSA-N
MW408.82 g/mol
LogP3.63
Rot. Bonds5

About 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide

4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide (PubChem CID 136997332) has the molecular formula C17H11ClF2N4O2S and a molecular weight of 408.82 g/mol. Its IUPAC name is 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
PubChem CID136997332
Molecular FormulaC17H11ClF2N4O2S
Molecular Weight408.82 g/mol
Exact Mass408.03
IUPAC Name4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
SMILES[H]/N=C(\c1csc(C(N)=O)c1)c1c(Nc2c(F)cccc2F)c(Cl)c[nH]c1=O
InChIInChI=1S/C17H11ClF2N4O2S/c18-8-5-23-17(26)12(13(21)7-4-11(16(22)25)27-6-7)14(8)24-15-9(19)2-1-3-10(15)20/h1-6,21H,(H2,22,25)(H2,23,24,26)/b21-13+
InChIKeyKJSIIKKPSRKDAJ-FYJGNVAPSA-N
XLogP3.63
TPSA111.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-N-(cyanomethyl)thiophene-2-carboxamide
CID 137123738
3-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-5-fluorobenzamide
CID 137123778
4-[5-bromo-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
CID 136997333
5-chloro-4-(2,6-difluoroanilino)-3-[5-(morpholin-4-ylmethyl)thiophene-3-carboximidoyl]-1H-pyridin-2-one
CID 137123743
2-[4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]-2-methylpropanenitrile
CID 137123735
5-chloro-4-(2,6-difluoroanilino)-3-[4-(1,4-oxazepan-4-yl)benzenecarboximidoyl]-1H-pyridin-2-one
CID 137123746
4-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]benzamide
CID 136997310
4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide;methane
CID 158710777
4-(2,6-difluoroanilino)-3-(1H-pyrazole-4-carboximidoyl)-1H-pyridin-2-one
CID 137160747
2-[3-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-4-fluorophenyl]acetamide;methane
CID 159595863
5-(1-amino-3-imino-2-methanimidoylprop-1-enyl)-4-(2,6-difluoroanilino)-6-oxo-1H-pyridine-3-carbonitrile
CID 136997380
4-(2,6-difluoroanilino)-3-[4-(2-oxoimidazolidin-1-yl)benzenecarboximidoyl]-1H-pyridin-2-one
CID 137123764

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
The IUPAC name of 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide (CID 136997332) is 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
The canonical SMILES for 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide is [H]/N=C(\c1csc(C(N)=O)c1)c1c(Nc2c(F)cccc2F)c(Cl)c[nH]c1=O.
What is the InChIKey of 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
The InChIKey is KJSIIKKPSRKDAJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C17H11ClF2N4O2S/c18-8-5-23-17(26)12(13(21)7-4-11(16(22)25)27-6-7)14(8)24-15-9(19)2-1-3-10(15)20/h1-6,21H,(H2,22,25)(H2,23,24,26)/b21-13+.
What are the key properties of 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide has a molecular weight of 408.82 g/mol, XLogP of 3.63, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide is sourced from PubChem (CID 136997332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).