3-[2-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]ethynyl]-1H-pyridin-2-one

C19H15N3OS — CID 144614923

IUPAC3-[2-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]ethynyl]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1C#Cc1ccc(SNCc2ccncc2)cc1
InChIInChI=1S/C19H15N3OS/c23-19-17(2-1-11-21-19)6-3-15-4-7-18(8-5-15)24-22-14-16-9-12-20-13-10-16/h1-2,4-5,7-13,22H,14H2,(H,21,23)
InChIKeyUBZAOHRQCMLXOT-UHFFFAOYSA-N
MW333.42 g/mol
LogP2.97
Rot. Bonds4

About 3-[2-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]ethynyl]-1H-pyridin-2-one

3-[2-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]ethynyl]-1H-pyridin-2-one (PubChem CID 144614923) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is 3-[2-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]ethynyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[2-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]ethynyl]-1H-pyridin-2-one
PubChem CID144614923
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC Name3-[2-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]ethynyl]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1C#Cc1ccc(SNCc2ccncc2)cc1
InChIInChI=1S/C19H15N3OS/c23-19-17(2-1-11-21-19)6-3-15-4-7-18(8-5-15)24-22-14-16-9-12-20-13-10-16/h1-2,4-5,7-13,22H,14H2,(H,21,23)
InChIKeyUBZAOHRQCMLXOT-UHFFFAOYSA-N
XLogP2.97
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzylpyridine-4-carboxamide
CID 233151
Sulfonamide deriv., 7i
CID 44520905
4-pyridyl-N-[2-(4-sulfamoylphenyl)ethyl]carboxamide
CID 2108328
N-[[4-[(p-tolylsulfonylamino)methyl]phenyl]methyl]pyridine-4-carboxamide
CID 130431455
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]pyridine-4-carboxamide
CID 130431478
2-[Methyl-(toluene-4-sulfonyl)-amino]-N-pyridin-4-ylmethyl-acetamide
CID 770945
1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 1077698
N-Pyridin-3-ylmethyl-2-p-tolylsulfanyl-propionamide
CID 2947603
N-Pyridin-3-ylmethyl-4-sulfamoyl-benzamide
CID 10062863
N-Pyridin-4-ylmethyl-4-sulfamoyl-benzamide
CID 10266279
(E)-N-[6-[4-(phenylsulfamoyl)phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155521647
(E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide
CID 155522530

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]ethynyl]-1H-pyridin-2-one?
The IUPAC name of 3-[2-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]ethynyl]-1H-pyridin-2-one (CID 144614923) is 3-[2-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]ethynyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[2-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]ethynyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[2-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]ethynyl]-1H-pyridin-2-one is O=c1[nH]cccc1C#Cc1ccc(SNCc2ccncc2)cc1.
What is the InChIKey of 3-[2-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]ethynyl]-1H-pyridin-2-one?
The InChIKey is UBZAOHRQCMLXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS/c23-19-17(2-1-11-21-19)6-3-15-4-7-18(8-5-15)24-22-14-16-9-12-20-13-10-16/h1-2,4-5,7-13,22H,14H2,(H,21,23).
What are the key properties of 3-[2-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]ethynyl]-1H-pyridin-2-one?
3-[2-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]ethynyl]-1H-pyridin-2-one has a molecular weight of 333.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]ethynyl]-1H-pyridin-2-one is sourced from PubChem (CID 144614923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).