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

C25H28N4O5S2 — CID 89373430

IUPACS-[2-oxo-2-[6-[[2-(3-pyrrolidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCCN4CCCC4)ccc3c2)nc1
InChIInChI=1S/C25H28N4O5S2/c1-18(30)35-17-23(31)20-5-9-24(26-16-20)28-36(32,33)21-7-8-22-19(15-21)6-10-25(27-22)34-14-4-13-29-11-2-3-12-29/h5-10,15-16H,2-4,11-14,17H2,1H3,(H,26,28)
InChIKeyWMCVVIJJEWYYPP-UHFFFAOYSA-N
MW528.66 g/mol
LogP3.76
Rot. Bonds11

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

S-[2-oxo-2-[6-[[2-(3-pyrrolidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (PubChem CID 89373430) has the molecular formula C25H28N4O5S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is S-[2-oxo-2-[6-[[2-(3-pyrrolidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[6-[[2-(3-pyrrolidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
PubChem CID89373430
Molecular FormulaC25H28N4O5S2
Molecular Weight528.66 g/mol
Exact Mass528.15
IUPAC NameS-[2-oxo-2-[6-[[2-(3-pyrrolidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCCN4CCCC4)ccc3c2)nc1
InChIInChI=1S/C25H28N4O5S2/c1-18(30)35-17-23(31)20-5-9-24(26-16-20)28-36(32,33)21-7-8-22-19(15-21)6-10-25(27-22)34-14-4-13-29-11-2-3-12-29/h5-10,15-16H,2-4,11-14,17H2,1H3,(H,26,28)
InChIKeyWMCVVIJJEWYYPP-UHFFFAOYSA-N
XLogP3.76
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 53.76
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'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[6-[[2-(3-pyrrolidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[6-[[2-(3-pyrrolidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (CID 89373430) is S-[2-oxo-2-[6-[[2-(3-pyrrolidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[6-[[2-(3-pyrrolidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[6-[[2-(3-pyrrolidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCCN4CCCC4)ccc3c2)nc1.
What is the InChIKey of S-[2-oxo-2-[6-[[2-(3-pyrrolidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The InChIKey is WMCVVIJJEWYYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S2/c1-18(30)35-17-23(31)20-5-9-24(26-16-20)28-36(32,33)21-7-8-22-19(15-21)6-10-25(27-22)34-14-4-13-29-11-2-3-12-29/h5-10,15-16H,2-4,11-14,17H2,1H3,(H,26,28).
What are the key properties of S-[2-oxo-2-[6-[[2-(3-pyrrolidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
S-[2-oxo-2-[6-[[2-(3-pyrrolidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate has a molecular weight of 528.66 g/mol, XLogP of 3.76, 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-pyrrolidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is sourced from PubChem (CID 89373430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).