N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide

C24H21N3O5S — CID 24955273

IUPACN-[[2-(2-hydroxyethylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide
SMILESO=C(C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1)c1ccccc1)NCCO
InChIInChI=1S/C24H21N3O5S/c28-12-11-26-23(30)17-33(32,22-7-2-1-3-8-22)27-24(31)20-13-19(15-25-16-20)10-9-18-5-4-6-21(29)14-18/h1-8,13-16,28-29H,11-12,17H2,(H,26,30)/t33-/m0/s1
InChIKeyWQEOQGAVJBIJNE-XIFFEERXSA-N
MW463.52 g/mol
LogP1.96
Rot. Bonds6

About N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide

N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide (PubChem CID 24955273) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(2-hydroxyethylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide
PubChem CID24955273
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC NameN-[[2-(2-hydroxyethylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide
SMILESO=C(C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1)c1ccccc1)NCCO
InChIInChI=1S/C24H21N3O5S/c28-12-11-26-23(30)17-33(32,22-7-2-1-3-8-22)27-24(31)20-13-19(15-25-16-20)10-9-18-5-4-6-21(29)14-18/h1-8,13-16,28-29H,11-12,17H2,(H,26,30)/t33-/m0/s1
InChIKeyWQEOQGAVJBIJNE-XIFFEERXSA-N
XLogP1.96
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide (CID 24955273) is N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide is O=C(C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1)c1ccccc1)NCCO.
What is the InChIKey of N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide?
The InChIKey is WQEOQGAVJBIJNE-XIFFEERXSA-N. The full InChI is InChI=1S/C24H21N3O5S/c28-12-11-26-23(30)17-33(32,22-7-2-1-3-8-22)27-24(31)20-13-19(15-25-16-20)10-9-18-5-4-6-21(29)14-18/h1-8,13-16,28-29H,11-12,17H2,(H,26,30)/t33-/m0/s1.
What are the key properties of N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide?
N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide has a molecular weight of 463.52 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 24955273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).