4-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid

C22H16N2O4S — CID 24953845

IUPAC4-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid
SMILESC[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(C(=O)O)cc2)c1)c1ccccc1
InChIInChI=1S/C22H16N2O4S/c1-29(28,20-5-3-2-4-6-20)24-21(25)19-13-17(14-23-15-19)8-7-16-9-11-18(12-10-16)22(26)27/h2-6,9-15H,1H3,(H,26,27)/t29-/m0/s1
InChIKeyJGCJJLUGQKDMDE-LJAQVGFWSA-N
MW404.45 g/mol
LogP3.48
Rot. Bonds3

About 4-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid

4-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid (PubChem CID 24953845) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid
PubChem CID24953845
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC Name4-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid
SMILESC[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(C(=O)O)cc2)c1)c1ccccc1
InChIInChI=1S/C22H16N2O4S/c1-29(28,20-5-3-2-4-6-20)24-21(25)19-13-17(14-23-15-19)8-7-16-9-11-18(12-10-16)22(26)27/h2-6,9-15H,1H3,(H,26,27)/t29-/m0/s1
InChIKeyJGCJJLUGQKDMDE-LJAQVGFWSA-N
XLogP3.48
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[methyl(oxo)phenyl-lambda6-sulfanylidene]-5-(phenylethynyl)nicotinamide
CID 2822405
N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87165093
N-(methyl-oxo-phenyl-lambda6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87165146
N-[methyl-(3-methylphenyl)-oxo-lambda6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87165459
N-[Methyl(4-methylphenyl)oxo-sulfanylidene]-5-(2-phenylethynyl)nicotinamide
CID 572423
4-(4-Carboxyphenyl)sulfinylbenzoate;1-hexadecylpyridin-1-ium
CID 18948076
2-(2-Carboxyphenyl)sulfinylbenzoate;1-hexadecylpyridin-1-ium
CID 18948117
4-[[[5-(3-Phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid
CID 22592261
4-[[7-Methyl-4-oxo-2-(3-pyridin-4-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid
CID 22592296
4-[[4-Oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid
CID 22592304
4-[[7-Methyl-4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid
CID 22592377
N-(methyl-oxo-phenyl-lambda6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 24952431

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid (CID 24953845) is 4-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid is C[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(C(=O)O)cc2)c1)c1ccccc1.
What is the InChIKey of 4-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid?
The InChIKey is JGCJJLUGQKDMDE-LJAQVGFWSA-N. The full InChI is InChI=1S/C22H16N2O4S/c1-29(28,20-5-3-2-4-6-20)24-21(25)19-13-17(14-23-15-19)8-7-16-9-11-18(12-10-16)22(26)27/h2-6,9-15H,1H3,(H,26,27)/t29-/m0/s1.
What are the key properties of 4-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid?
4-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid has a molecular weight of 404.45 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid is sourced from PubChem (CID 24953845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).