6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide

C21H17N3O3S — CID 24954551

IUPAC6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
SMILESC[S@@](=O)(=NC(=O)c1cnc(N)c(C#Cc2cccc(O)c2)c1)c1ccccc1
InChIInChI=1S/C21H17N3O3S/c1-28(27,19-8-3-2-4-9-19)24-21(26)17-13-16(20(22)23-14-17)11-10-15-6-5-7-18(25)12-15/h2-9,12-14,25H,1H3,(H2,22,23)/t28-/m0/s1
InChIKeyZMGHACGKZPMFMS-NDEPHWFRSA-N
MW391.45 g/mol
LogP3.07
Rot. Bonds2

About 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide

6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (PubChem CID 24954551) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
PubChem CID24954551
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
SMILESC[S@@](=O)(=NC(=O)c1cnc(N)c(C#Cc2cccc(O)c2)c1)c1ccccc1
InChIInChI=1S/C21H17N3O3S/c1-28(27,19-8-3-2-4-9-19)24-21(26)17-13-16(20(22)23-14-17)11-10-15-6-5-7-18(25)12-15/h2-9,12-14,25H,1H3,(H2,22,23)/t28-/m0/s1
InChIKeyZMGHACGKZPMFMS-NDEPHWFRSA-N
XLogP3.07
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The IUPAC name of 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (CID 24954551) is 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The canonical SMILES for 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is C[S@@](=O)(=NC(=O)c1cnc(N)c(C#Cc2cccc(O)c2)c1)c1ccccc1.
What is the InChIKey of 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The InChIKey is ZMGHACGKZPMFMS-NDEPHWFRSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-28(27,19-8-3-2-4-9-19)24-21(26)17-13-16(20(22)23-14-17)11-10-15-6-5-7-18(25)12-15/h2-9,12-14,25H,1H3,(H2,22,23)/t28-/m0/s1.
What are the key properties of 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is sourced from PubChem (CID 24954551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).