S-[2-oxo-2-[6-[(2-phenoxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate

C24H19N3O5S2 — CID 89373448

IUPACS-[2-oxo-2-[6-[(2-phenoxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(Oc4ccccc4)ccc3c2)nc1
InChIInChI=1S/C24H19N3O5S2/c1-16(28)33-15-22(29)18-7-11-23(25-14-18)27-34(30,31)20-9-10-21-17(13-20)8-12-24(26-21)32-19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,25,27)
InChIKeyMMMVZNYGQQKWSP-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.69
Rot. Bonds8

About S-[2-oxo-2-[6-[(2-phenoxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate

S-[2-oxo-2-[6-[(2-phenoxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (PubChem CID 89373448) has the molecular formula C24H19N3O5S2 and a molecular weight of 493.57 g/mol. Its IUPAC name is S-[2-oxo-2-[6-[(2-phenoxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[6-[(2-phenoxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
PubChem CID89373448
Molecular FormulaC24H19N3O5S2
Molecular Weight493.57 g/mol
Exact Mass493.08
IUPAC NameS-[2-oxo-2-[6-[(2-phenoxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(Oc4ccccc4)ccc3c2)nc1
InChIInChI=1S/C24H19N3O5S2/c1-16(28)33-15-22(29)18-7-11-23(25-14-18)27-34(30,31)20-9-10-21-17(13-20)8-12-24(26-21)32-19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,25,27)
InChIKeyMMMVZNYGQQKWSP-UHFFFAOYSA-N
XLogP4.69
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[6-[(2-phenoxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[6-[(2-phenoxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (CID 89373448) is S-[2-oxo-2-[6-[(2-phenoxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[6-[(2-phenoxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[6-[(2-phenoxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(Oc4ccccc4)ccc3c2)nc1.
What is the InChIKey of S-[2-oxo-2-[6-[(2-phenoxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The InChIKey is MMMVZNYGQQKWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S2/c1-16(28)33-15-22(29)18-7-11-23(25-14-18)27-34(30,31)20-9-10-21-17(13-20)8-12-24(26-21)32-19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,25,27).
What are the key properties of S-[2-oxo-2-[6-[(2-phenoxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
S-[2-oxo-2-[6-[(2-phenoxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate has a molecular weight of 493.57 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[6-[(2-phenoxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is sourced from PubChem (CID 89373448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).