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

C26H30N4O5S2 — CID 89373414

IUPACS-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCCN4CCCCC4)ccc3c2)nc1
InChIInChI=1S/C26H30N4O5S2/c1-19(31)36-18-24(32)21-6-10-25(27-17-21)29-37(33,34)22-8-9-23-20(16-22)7-11-26(28-23)35-15-5-14-30-12-3-2-4-13-30/h6-11,16-17H,2-5,12-15,18H2,1H3,(H,27,29)
InChIKeyQETWWPRTDNIZJH-UHFFFAOYSA-N
MW542.68 g/mol
LogP4.15
Rot. Bonds11

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

S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (PubChem CID 89373414) has the molecular formula C26H30N4O5S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
PubChem CID89373414
Molecular FormulaC26H30N4O5S2
Molecular Weight542.68 g/mol
Exact Mass542.17
IUPAC NameS-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCCN4CCCCC4)ccc3c2)nc1
InChIInChI=1S/C26H30N4O5S2/c1-19(31)36-18-24(32)21-6-10-25(27-17-21)29-37(33,34)22-8-9-23-20(16-22)7-11-26(28-23)35-15-5-14-30-12-3-2-4-13-30/h6-11,16-17H,2-5,12-15,18H2,1H3,(H,27,29)
InChIKeyQETWWPRTDNIZJH-UHFFFAOYSA-N
XLogP4.15
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (CID 89373414) is S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCCN4CCCCC4)ccc3c2)nc1.
What is the InChIKey of S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The InChIKey is QETWWPRTDNIZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S2/c1-19(31)36-18-24(32)21-6-10-25(27-17-21)29-37(33,34)22-8-9-23-20(16-22)7-11-26(28-23)35-15-5-14-30-12-3-2-4-13-30/h6-11,16-17H,2-5,12-15,18H2,1H3,(H,27,29).
What are the key properties of S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate has a molecular weight of 542.68 g/mol, XLogP of 4.15, 11 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-(3-piperidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is sourced from PubChem (CID 89373414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).