S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate

C24H26N4O5S2 — CID 89373421

IUPACS-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCN4CCCC4)ccc3c2)nc1
InChIInChI=1S/C24H26N4O5S2/c1-17(29)34-16-22(30)19-4-8-23(25-15-19)27-35(31,32)20-6-7-21-18(14-20)5-9-24(26-21)33-13-12-28-10-2-3-11-28/h4-9,14-15H,2-3,10-13,16H2,1H3,(H,25,27)
InChIKeySYFHLZCKVIJXRB-UHFFFAOYSA-N
MW514.63 g/mol
LogP3.37
Rot. Bonds10

About S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate

S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (PubChem CID 89373421) has the molecular formula C24H26N4O5S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
PubChem CID89373421
Molecular FormulaC24H26N4O5S2
Molecular Weight514.63 g/mol
Exact Mass514.13
IUPAC NameS-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCN4CCCC4)ccc3c2)nc1
InChIInChI=1S/C24H26N4O5S2/c1-17(29)34-16-22(30)19-4-8-23(25-15-19)27-35(31,32)20-6-7-21-18(14-20)5-9-24(26-21)33-13-12-28-10-2-3-11-28/h4-9,14-15H,2-3,10-13,16H2,1H3,(H,25,27)
InChIKeySYFHLZCKVIJXRB-UHFFFAOYSA-N
XLogP3.37
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.37
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-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (CID 89373421) is S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCN4CCCC4)ccc3c2)nc1.
What is the InChIKey of S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The InChIKey is SYFHLZCKVIJXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S2/c1-17(29)34-16-22(30)19-4-8-23(25-15-19)27-35(31,32)20-6-7-21-18(14-20)5-9-24(26-21)33-13-12-28-10-2-3-11-28/h4-9,14-15H,2-3,10-13,16H2,1H3,(H,25,27).
What are the key properties of S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate has a molecular weight of 514.63 g/mol, XLogP of 3.37, 10 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-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is sourced from PubChem (CID 89373421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).