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

C23H18N4O5S2 — CID 89373454

IUPACS-[2-oxo-2-[6-[(2-pyridin-3-yloxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(Oc4cccnc4)ccc3c2)nc1
InChIInChI=1S/C23H18N4O5S2/c1-15(28)33-14-21(29)17-4-8-22(25-12-17)27-34(30,31)19-6-7-20-16(11-19)5-9-23(26-20)32-18-3-2-10-24-13-18/h2-13H,14H2,1H3,(H,25,27)
InChIKeyGJPUIAZSTKVKPW-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.08
Rot. Bonds8

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

S-[2-oxo-2-[6-[(2-pyridin-3-yloxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (PubChem CID 89373454) has the molecular formula C23H18N4O5S2 and a molecular weight of 494.55 g/mol. Its IUPAC name is S-[2-oxo-2-[6-[(2-pyridin-3-yloxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[6-[(2-pyridin-3-yloxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
PubChem CID89373454
Molecular FormulaC23H18N4O5S2
Molecular Weight494.55 g/mol
Exact Mass494.07
IUPAC NameS-[2-oxo-2-[6-[(2-pyridin-3-yloxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(Oc4cccnc4)ccc3c2)nc1
InChIInChI=1S/C23H18N4O5S2/c1-15(28)33-14-21(29)17-4-8-22(25-12-17)27-34(30,31)19-6-7-20-16(11-19)5-9-23(26-20)32-18-3-2-10-24-13-18/h2-13H,14H2,1H3,(H,25,27)
InChIKeyGJPUIAZSTKVKPW-UHFFFAOYSA-N
XLogP4.08
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-pyridin-3-yloxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[6-[(2-pyridin-3-yloxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (CID 89373454) is S-[2-oxo-2-[6-[(2-pyridin-3-yloxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[6-[(2-pyridin-3-yloxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[6-[(2-pyridin-3-yloxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(Oc4cccnc4)ccc3c2)nc1.
What is the InChIKey of S-[2-oxo-2-[6-[(2-pyridin-3-yloxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The InChIKey is GJPUIAZSTKVKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S2/c1-15(28)33-14-21(29)17-4-8-22(25-12-17)27-34(30,31)19-6-7-20-16(11-19)5-9-23(26-20)32-18-3-2-10-24-13-18/h2-13H,14H2,1H3,(H,25,27).
What are the key properties of S-[2-oxo-2-[6-[(2-pyridin-3-yloxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
S-[2-oxo-2-[6-[(2-pyridin-3-yloxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate has a molecular weight of 494.55 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[6-[(2-pyridin-3-yloxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is sourced from PubChem (CID 89373454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).