N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide

C24H19FN4O2S — CID 143708710

IUPACN-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide
SMILES[H]/N=C(/CC(NC(=O)c1ccc(-c2ccccn2)s1)c1c(O)cccc1F)c1cccnc1
InChIInChI=1S/C24H19FN4O2S/c25-16-6-3-8-20(30)23(16)19(13-17(26)15-5-4-11-27-14-15)29-24(31)22-10-9-21(32-22)18-7-1-2-12-28-18/h1-12,14,19,26,30H,13H2,(H,29,31)/b26-17-
InChIKeyLYLIYMTYUZIJJH-ONUIUJJFSA-N
MW446.51 g/mol
LogP4.98
Rot. Bonds7

About N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide

N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide (PubChem CID 143708710) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide
PubChem CID143708710
Molecular FormulaC24H19FN4O2S
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC NameN-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide
SMILES[H]/N=C(/CC(NC(=O)c1ccc(-c2ccccn2)s1)c1c(O)cccc1F)c1cccnc1
InChIInChI=1S/C24H19FN4O2S/c25-16-6-3-8-20(30)23(16)19(13-17(26)15-5-4-11-27-14-15)29-24(31)22-10-9-21(32-22)18-7-1-2-12-28-18/h1-12,14,19,26,30H,13H2,(H,29,31)/b26-17-
InChIKeyLYLIYMTYUZIJJH-ONUIUJJFSA-N
XLogP4.98
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide?
The IUPAC name of N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide (CID 143708710) is N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide?
The canonical SMILES for N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide is [H]/N=C(/CC(NC(=O)c1ccc(-c2ccccn2)s1)c1c(O)cccc1F)c1cccnc1.
What is the InChIKey of N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide?
The InChIKey is LYLIYMTYUZIJJH-ONUIUJJFSA-N. The full InChI is InChI=1S/C24H19FN4O2S/c25-16-6-3-8-20(30)23(16)19(13-17(26)15-5-4-11-27-14-15)29-24(31)22-10-9-21(32-22)18-7-1-2-12-28-18/h1-12,14,19,26,30H,13H2,(H,29,31)/b26-17-.
What are the key properties of N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide?
N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 143708710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).