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

C22H16N2O4S — CID 24953841

IUPAC3-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid
SMILESC[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(C(=O)O)c2)c1)c1ccccc1
InChIInChI=1S/C22H16N2O4S/c1-29(28,20-8-3-2-4-9-20)24-21(25)19-13-17(14-23-15-19)11-10-16-6-5-7-18(12-16)22(26)27/h2-9,12-15H,1H3,(H,26,27)/t29-/m0/s1
InChIKeyVYFPKPWVACWURF-LJAQVGFWSA-N
MW404.45 g/mol
LogP3.48
Rot. Bonds3

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

3-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid (PubChem CID 24953841) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid
PubChem CID24953841
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC Name3-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid
SMILESC[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(C(=O)O)c2)c1)c1ccccc1
InChIInChI=1S/C22H16N2O4S/c1-29(28,20-8-3-2-4-9-20)24-21(25)19-13-17(14-23-15-19)11-10-16-6-5-7-18(12-16)22(26)27/h2-9,12-15H,1H3,(H,26,27)/t29-/m0/s1
InChIKeyVYFPKPWVACWURF-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
5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87164948
5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87164986
5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165259
N-[(3,5-dimethylphenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide
CID 87165261
N-[(3,5-dimethylphenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide
CID 87165263
5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165305
5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-lambda6-sulfanylidene)pyridine-3-carboxamide
CID 87165323
3-[[5-[2-(4-Fluorophenyl)acetyl]-2-pyridinyl]sulfanylmethyl]benzoic acid
CID 147420566
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid?
The IUPAC name of 3-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid (CID 24953841) is 3-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid.
What is the SMILES notation for 3-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid?
The canonical SMILES for 3-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid is C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(C(=O)O)c2)c1)c1ccccc1.
What is the InChIKey of 3-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid?
The InChIKey is VYFPKPWVACWURF-LJAQVGFWSA-N. The full InChI is InChI=1S/C22H16N2O4S/c1-29(28,20-8-3-2-4-9-20)24-21(25)19-13-17(14-23-15-19)11-10-16-6-5-7-18(12-16)22(26)27/h2-9,12-15H,1H3,(H,26,27)/t29-/m0/s1.
What are the key properties of 3-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid?
3-[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 3-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid is sourced from PubChem (CID 24953841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).