6-amino-5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide

C21H17N3O3S — CID 24954552

IUPAC6-amino-5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
SMILESC[S@@](=O)(=NC(=O)c1cnc(N)c(C#Cc2ccc(O)cc2)c1)c1ccccc1
InChIInChI=1S/C21H17N3O3S/c1-28(27,19-5-3-2-4-6-19)24-21(26)17-13-16(20(22)23-14-17)10-7-15-8-11-18(25)12-9-15/h2-6,8-9,11-14,25H,1H3,(H2,22,23)/t28-/m0/s1
InChIKeyTVGRIGFJKARLLQ-NDEPHWFRSA-N
MW391.45 g/mol
LogP3.07
Rot. Bonds2

About 6-amino-5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide

6-amino-5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (PubChem CID 24954552) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 6-amino-5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
PubChem CID24954552
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name6-amino-5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
SMILESC[S@@](=O)(=NC(=O)c1cnc(N)c(C#Cc2ccc(O)cc2)c1)c1ccccc1
InChIInChI=1S/C21H17N3O3S/c1-28(27,19-5-3-2-4-6-19)24-21(26)17-13-16(20(22)23-14-17)10-7-15-8-11-18(25)12-9-15/h2-6,8-9,11-14,25H,1H3,(H2,22,23)/t28-/m0/s1
InChIKeyTVGRIGFJKARLLQ-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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Related Compounds

(S)-5-[(3-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24952780
(S)-5-[(4-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24953137
(S)-5-[(2-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24953138
(S)-5-[(4-hydroxy-3-methylphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24953843
(s)-2-Hydroxy-5-{[5-({[methyl(oxo)phenyl-lambda6-sulfanylidene]amino}carbonyl)pyridin-3-yl]ethynyl}benzoic acid
CID 24953844
6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-lambda6-sulfanylidene)pyridine-3-carboxamide
CID 24954551
(S)-Ethyl [N-({5-[(3-hydroxyphenyl)ethynyl]pyridin-3-yl}carbonyl)-S-phenylsulfonimidoyl]acetate
CID 24954917
(S)-N-[(2-{[2-(diethylamino)ethyl]amino}-2-oxoethyl)(oxo)phenyl-lambda6-sulfanylidene]-5-[(3-hydroxyphenyl)ethynyl]nicotinamide
CID 24954918
(S)-N-[{2-[(2-hydroxyethyl)(methyl)amino]-2-oxoethyl}(oxo)phenyl-lambda6-sulfanylidene]-5-[(3-hydroxyphenyl)ethynyl]nicotinamide
CID 24954919
5-[2-(3-hydroxyphenyl)ethynyl]-N-[[2-(methylamino)-2-oxoethyl]-oxo-phenyl-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 24955272
N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-oxo-phenyl-lambda6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide
CID 24955273
5-[(3-hydroxyphenyl)ethynyl]-N-{[2-(methylamino)-2-oxoethyl](oxo)phenyl-lambda6-sulfanylidene}nicotinamide
CID 57657824

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The IUPAC name of 6-amino-5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (CID 24954552) is 6-amino-5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The canonical SMILES for 6-amino-5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is C[S@@](=O)(=NC(=O)c1cnc(N)c(C#Cc2ccc(O)cc2)c1)c1ccccc1.
What is the InChIKey of 6-amino-5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The InChIKey is TVGRIGFJKARLLQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-28(27,19-5-3-2-4-6-19)24-21(26)17-13-16(20(22)23-14-17)10-7-15-8-11-18(25)12-9-15/h2-6,8-9,11-14,25H,1H3,(H2,22,23)/t28-/m0/s1.
What are the key properties of 6-amino-5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
6-amino-5-[2-(4-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-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is sourced from PubChem (CID 24954552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).