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

C25H29N5O4S2 — CID 89373413

IUPACS-[2-oxo-2-[6-[[2-(2-piperidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(NCCN4CCCCC4)ccc3c2)nc1
InChIInChI=1S/C25H29N5O4S2/c1-18(31)35-17-23(32)20-6-10-25(27-16-20)29-36(33,34)21-7-8-22-19(15-21)5-9-24(28-22)26-11-14-30-12-3-2-4-13-30/h5-10,15-16H,2-4,11-14,17H2,1H3,(H,26,28)(H,27,29)
InChIKeyHUAZDZOTTDOSEX-UHFFFAOYSA-N
MW527.67 g/mol
LogP3.79
Rot. Bonds10

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

S-[2-oxo-2-[6-[[2-(2-piperidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (PubChem CID 89373413) has the molecular formula C25H29N5O4S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is S-[2-oxo-2-[6-[[2-(2-piperidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[6-[[2-(2-piperidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
PubChem CID89373413
Molecular FormulaC25H29N5O4S2
Molecular Weight527.67 g/mol
Exact Mass527.17
IUPAC NameS-[2-oxo-2-[6-[[2-(2-piperidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(NCCN4CCCCC4)ccc3c2)nc1
InChIInChI=1S/C25H29N5O4S2/c1-18(31)35-17-23(32)20-6-10-25(27-16-20)29-36(33,34)21-7-8-22-19(15-21)5-9-24(28-22)26-11-14-30-12-3-2-4-13-30/h5-10,15-16H,2-4,11-14,17H2,1H3,(H,26,28)(H,27,29)
InChIKeyHUAZDZOTTDOSEX-UHFFFAOYSA-N
XLogP3.79
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 53.79
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-piperidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[6-[[2-(2-piperidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (CID 89373413) is S-[2-oxo-2-[6-[[2-(2-piperidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[6-[[2-(2-piperidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[6-[[2-(2-piperidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(NCCN4CCCCC4)ccc3c2)nc1.
What is the InChIKey of S-[2-oxo-2-[6-[[2-(2-piperidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The InChIKey is HUAZDZOTTDOSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S2/c1-18(31)35-17-23(32)20-6-10-25(27-16-20)29-36(33,34)21-7-8-22-19(15-21)5-9-24(28-22)26-11-14-30-12-3-2-4-13-30/h5-10,15-16H,2-4,11-14,17H2,1H3,(H,26,28)(H,27,29).
What are the key properties of S-[2-oxo-2-[6-[[2-(2-piperidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
S-[2-oxo-2-[6-[[2-(2-piperidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate has a molecular weight of 527.67 g/mol, XLogP of 3.79, 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-piperidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is sourced from PubChem (CID 89373413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).