S-[2-oxo-2-[4-(quinoxalin-6-ylsulfonylamino)phenyl]ethyl] pyridine-3-carbothioate

C22H16N4O4S2 — CID 11712388

IUPACS-[2-oxo-2-[4-(quinoxalin-6-ylsulfonylamino)phenyl]ethyl] pyridine-3-carbothioate
SMILESO=C(CSC(=O)c1cccnc1)c1ccc(NS(=O)(=O)c2ccc3nccnc3c2)cc1
InChIInChI=1S/C22H16N4O4S2/c27-21(14-31-22(28)16-2-1-9-23-13-16)15-3-5-17(6-4-15)26-32(29,30)18-7-8-19-20(12-18)25-11-10-24-19/h1-13,26H,14H2
InChIKeyQUWZUDDLIYICKA-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.58
Rot. Bonds7

About S-[2-oxo-2-[4-(quinoxalin-6-ylsulfonylamino)phenyl]ethyl] pyridine-3-carbothioate

S-[2-oxo-2-[4-(quinoxalin-6-ylsulfonylamino)phenyl]ethyl] pyridine-3-carbothioate (PubChem CID 11712388) has the molecular formula C22H16N4O4S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is S-[2-oxo-2-[4-(quinoxalin-6-ylsulfonylamino)phenyl]ethyl] pyridine-3-carbothioate.

Molecular Properties

Compound NameS-[2-oxo-2-[4-(quinoxalin-6-ylsulfonylamino)phenyl]ethyl] pyridine-3-carbothioate
PubChem CID11712388
Molecular FormulaC22H16N4O4S2
Molecular Weight464.53 g/mol
Exact Mass464.06
IUPAC NameS-[2-oxo-2-[4-(quinoxalin-6-ylsulfonylamino)phenyl]ethyl] pyridine-3-carbothioate
SMILESO=C(CSC(=O)c1cccnc1)c1ccc(NS(=O)(=O)c2ccc3nccnc3c2)cc1
InChIInChI=1S/C22H16N4O4S2/c27-21(14-31-22(28)16-2-1-9-23-13-16)15-3-5-17(6-4-15)26-32(29,30)18-7-8-19-20(12-18)25-11-10-24-19/h1-13,26H,14H2
InChIKeyQUWZUDDLIYICKA-UHFFFAOYSA-N
XLogP3.58
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11624484
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 24980410
4-acetyl-N-pyridin-3-ylbenzenesulfonamide
CID 22750329
N-(4-fluorophenyl)-4-methyl-3-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide
CID 35152346
S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11603343
4-(3-methylbutanoyl)-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfonamide
CID 158304763
N-quinoxalin-6-ylbenzenesulfonamide
CID 3860445
S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11553823
N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]pyridine-3-carboxamide
CID 51162183
N-cyclopropyl-4-[(3,4-dimethylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 55488324
4-chloro-3-methyl-N-[4-(pyridin-3-ylmethylamino)phenyl]benzenesulfonamide
CID 112983096
S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11689172

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[4-(quinoxalin-6-ylsulfonylamino)phenyl]ethyl] pyridine-3-carbothioate?
The IUPAC name of S-[2-oxo-2-[4-(quinoxalin-6-ylsulfonylamino)phenyl]ethyl] pyridine-3-carbothioate (CID 11712388) is S-[2-oxo-2-[4-(quinoxalin-6-ylsulfonylamino)phenyl]ethyl] pyridine-3-carbothioate.
What is the SMILES notation for S-[2-oxo-2-[4-(quinoxalin-6-ylsulfonylamino)phenyl]ethyl] pyridine-3-carbothioate?
The canonical SMILES for S-[2-oxo-2-[4-(quinoxalin-6-ylsulfonylamino)phenyl]ethyl] pyridine-3-carbothioate is O=C(CSC(=O)c1cccnc1)c1ccc(NS(=O)(=O)c2ccc3nccnc3c2)cc1.
What is the InChIKey of S-[2-oxo-2-[4-(quinoxalin-6-ylsulfonylamino)phenyl]ethyl] pyridine-3-carbothioate?
The InChIKey is QUWZUDDLIYICKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4S2/c27-21(14-31-22(28)16-2-1-9-23-13-16)15-3-5-17(6-4-15)26-32(29,30)18-7-8-19-20(12-18)25-11-10-24-19/h1-13,26H,14H2.
What are the key properties of S-[2-oxo-2-[4-(quinoxalin-6-ylsulfonylamino)phenyl]ethyl] pyridine-3-carbothioate?
S-[2-oxo-2-[4-(quinoxalin-6-ylsulfonylamino)phenyl]ethyl] pyridine-3-carbothioate has a molecular weight of 464.53 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[4-(quinoxalin-6-ylsulfonylamino)phenyl]ethyl] pyridine-3-carbothioate is sourced from PubChem (CID 11712388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).