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

C24H27N5O4S2 — CID 89373407

IUPACS-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(NCCN4CCCC4)ccc3c2)nc1
InChIInChI=1S/C24H27N5O4S2/c1-17(30)34-16-22(31)19-5-9-24(26-15-19)28-35(32,33)20-6-7-21-18(14-20)4-8-23(27-21)25-10-13-29-11-2-3-12-29/h4-9,14-15H,2-3,10-13,16H2,1H3,(H,25,27)(H,26,28)
InChIKeyQMNFHVOAXUDBAU-UHFFFAOYSA-N
MW513.65 g/mol
LogP3.40
Rot. Bonds10

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

S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (PubChem CID 89373407) has the molecular formula C24H27N5O4S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
PubChem CID89373407
Molecular FormulaC24H27N5O4S2
Molecular Weight513.65 g/mol
Exact Mass513.15
IUPAC NameS-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(NCCN4CCCC4)ccc3c2)nc1
InChIInChI=1S/C24H27N5O4S2/c1-17(30)34-16-22(31)19-5-9-24(26-15-19)28-35(32,33)20-6-7-21-18(14-20)4-8-23(27-21)25-10-13-29-11-2-3-12-29/h4-9,14-15H,2-3,10-13,16H2,1H3,(H,25,27)(H,26,28)
InChIKeyQMNFHVOAXUDBAU-UHFFFAOYSA-N
XLogP3.40
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 53.40
H-Bond Donors ≤ 52
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-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (CID 89373407) is S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(NCCN4CCCC4)ccc3c2)nc1.
What is the InChIKey of S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The InChIKey is QMNFHVOAXUDBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S2/c1-17(30)34-16-22(31)19-5-9-24(26-15-19)28-35(32,33)20-6-7-21-18(14-20)4-8-23(27-21)25-10-13-29-11-2-3-12-29/h4-9,14-15H,2-3,10-13,16H2,1H3,(H,25,27)(H,26,28).
What are the key properties of S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate has a molecular weight of 513.65 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 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-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is sourced from PubChem (CID 89373407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).