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

C23H19N3O4S — CID 24955272

IUPAC5-[2-(3-hydroxyphenyl)ethynyl]-N-[[2-(methylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCNC(=O)C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1)c1ccccc1
InChIInChI=1S/C23H19N3O4S/c1-24-22(28)16-31(30,21-8-3-2-4-9-21)26-23(29)19-12-18(14-25-15-19)11-10-17-6-5-7-20(27)13-17/h2-9,12-15,27H,16H2,1H3,(H,24,28)/t31-/m0/s1
InChIKeySDDSMLCQHFDGDS-HKBQPEDESA-N
MW433.49 g/mol
LogP2.60
Rot. Bonds4

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

5-[2-(3-hydroxyphenyl)ethynyl]-N-[[2-(methylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]pyridine-3-carboxamide (PubChem CID 24955272) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 5-[2-(3-hydroxyphenyl)ethynyl]-N-[[2-(methylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3-hydroxyphenyl)ethynyl]-N-[[2-(methylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]pyridine-3-carboxamide
PubChem CID24955272
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name5-[2-(3-hydroxyphenyl)ethynyl]-N-[[2-(methylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCNC(=O)C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1)c1ccccc1
InChIInChI=1S/C23H19N3O4S/c1-24-22(28)16-31(30,21-8-3-2-4-9-21)26-23(29)19-12-18(14-25-15-19)11-10-17-6-5-7-20(27)13-17/h2-9,12-15,27H,16H2,1H3,(H,24,28)/t31-/m0/s1
InChIKeySDDSMLCQHFDGDS-HKBQPEDESA-N
XLogP2.60
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.60
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

[2-[[5-[(4-Hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
CID 91937331
N-[(4-hydroxyphenyl)methyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide
CID 53530431
2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(2-hydroxyphenyl)methyl]pyridine-3-carboxamide
CID 46908353
2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide
CID 46908354
2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(4-hydroxyphenyl)methyl]pyridine-3-carboxamide
CID 46908541
N-[(4-fluoro-2-hydroxyphenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide
CID 67521767
N-[2-(4-hydroxyphenyl)ethyl]-2-propylsulfanylpyridine-3-carboxamide
CID 44760287
N-[2-(4-hydroxyphenyl)ethyl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 117088374
(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)-3-{[5-({[methyl(oxo)phenyl-lambda6-sulfanylidene]amino}carbonyl)pyridin-3-yl]ethynyl}benzoic acid
CID 24953841

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-hydroxyphenyl)ethynyl]-N-[[2-(methylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(3-hydroxyphenyl)ethynyl]-N-[[2-(methylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]pyridine-3-carboxamide (CID 24955272) is 5-[2-(3-hydroxyphenyl)ethynyl]-N-[[2-(methylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(3-hydroxyphenyl)ethynyl]-N-[[2-(methylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3-hydroxyphenyl)ethynyl]-N-[[2-(methylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]pyridine-3-carboxamide is CNC(=O)C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1)c1ccccc1.
What is the InChIKey of 5-[2-(3-hydroxyphenyl)ethynyl]-N-[[2-(methylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]pyridine-3-carboxamide?
The InChIKey is SDDSMLCQHFDGDS-HKBQPEDESA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-24-22(28)16-31(30,21-8-3-2-4-9-21)26-23(29)19-12-18(14-25-15-19)11-10-17-6-5-7-20(27)13-17/h2-9,12-15,27H,16H2,1H3,(H,24,28)/t31-/m0/s1.
What are the key properties of 5-[2-(3-hydroxyphenyl)ethynyl]-N-[[2-(methylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]pyridine-3-carboxamide?
5-[2-(3-hydroxyphenyl)ethynyl]-N-[[2-(methylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]pyridine-3-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-hydroxyphenyl)ethynyl]-N-[[2-(methylamino)-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]pyridine-3-carboxamide is sourced from PubChem (CID 24955272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).