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

C25H22N4O5S2 — CID 89373440

IUPACS-[2-oxo-2-[6-[[2-(2-pyridin-3-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCc4cccnc4)ccc3c2)nc1
InChIInChI=1S/C25H22N4O5S2/c1-17(30)35-16-23(31)20-4-8-24(27-15-20)29-36(32,33)21-6-7-22-19(13-21)5-9-25(28-22)34-12-10-18-3-2-11-26-14-18/h2-9,11,13-15H,10,12,16H2,1H3,(H,27,29)
InChIKeyNAKLQCJCVDNVIP-UHFFFAOYSA-N
MW522.61 g/mol
LogP3.91
Rot. Bonds10

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

S-[2-oxo-2-[6-[[2-(2-pyridin-3-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (PubChem CID 89373440) has the molecular formula C25H22N4O5S2 and a molecular weight of 522.61 g/mol. Its IUPAC name is S-[2-oxo-2-[6-[[2-(2-pyridin-3-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[6-[[2-(2-pyridin-3-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
PubChem CID89373440
Molecular FormulaC25H22N4O5S2
Molecular Weight522.61 g/mol
Exact Mass522.10
IUPAC NameS-[2-oxo-2-[6-[[2-(2-pyridin-3-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCc4cccnc4)ccc3c2)nc1
InChIInChI=1S/C25H22N4O5S2/c1-17(30)35-16-23(31)20-4-8-24(27-15-20)29-36(32,33)21-6-7-22-19(13-21)5-9-25(28-22)34-12-10-18-3-2-11-26-14-18/h2-9,11,13-15H,10,12,16H2,1H3,(H,27,29)
InChIKeyNAKLQCJCVDNVIP-UHFFFAOYSA-N
XLogP3.91
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 53.91
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-pyridin-3-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[6-[[2-(2-pyridin-3-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (CID 89373440) is S-[2-oxo-2-[6-[[2-(2-pyridin-3-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[6-[[2-(2-pyridin-3-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[6-[[2-(2-pyridin-3-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCc4cccnc4)ccc3c2)nc1.
What is the InChIKey of S-[2-oxo-2-[6-[[2-(2-pyridin-3-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The InChIKey is NAKLQCJCVDNVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S2/c1-17(30)35-16-23(31)20-4-8-24(27-15-20)29-36(32,33)21-6-7-22-19(13-21)5-9-25(28-22)34-12-10-18-3-2-11-26-14-18/h2-9,11,13-15H,10,12,16H2,1H3,(H,27,29).
What are the key properties of S-[2-oxo-2-[6-[[2-(2-pyridin-3-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
S-[2-oxo-2-[6-[[2-(2-pyridin-3-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate has a molecular weight of 522.61 g/mol, XLogP of 3.91, 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-pyridin-3-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is sourced from PubChem (CID 89373440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).