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

C26H23N3O5S2 — CID 89373451

IUPACS-[2-oxo-2-[6-[[2-(2-phenylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCc4ccccc4)ccc3c2)nc1
InChIInChI=1S/C26H23N3O5S2/c1-18(30)35-17-24(31)21-7-11-25(27-16-21)29-36(32,33)22-9-10-23-20(15-22)8-12-26(28-23)34-14-13-19-5-3-2-4-6-19/h2-12,15-16H,13-14,17H2,1H3,(H,27,29)
InChIKeyZFIVMKNLKYMDIY-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.51
Rot. Bonds10

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

S-[2-oxo-2-[6-[[2-(2-phenylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (PubChem CID 89373451) has the molecular formula C26H23N3O5S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is S-[2-oxo-2-[6-[[2-(2-phenylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[6-[[2-(2-phenylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
PubChem CID89373451
Molecular FormulaC26H23N3O5S2
Molecular Weight521.62 g/mol
Exact Mass521.11
IUPAC NameS-[2-oxo-2-[6-[[2-(2-phenylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCc4ccccc4)ccc3c2)nc1
InChIInChI=1S/C26H23N3O5S2/c1-18(30)35-17-24(31)21-7-11-25(27-16-21)29-36(32,33)22-9-10-23-20(15-22)8-12-26(28-23)34-14-13-19-5-3-2-4-6-19/h2-12,15-16H,13-14,17H2,1H3,(H,27,29)
InChIKeyZFIVMKNLKYMDIY-UHFFFAOYSA-N
XLogP4.51
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-phenylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[6-[[2-(2-phenylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (CID 89373451) is S-[2-oxo-2-[6-[[2-(2-phenylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[6-[[2-(2-phenylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[6-[[2-(2-phenylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCc4ccccc4)ccc3c2)nc1.
What is the InChIKey of S-[2-oxo-2-[6-[[2-(2-phenylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The InChIKey is ZFIVMKNLKYMDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S2/c1-18(30)35-17-24(31)21-7-11-25(27-16-21)29-36(32,33)22-9-10-23-20(15-22)8-12-26(28-23)34-14-13-19-5-3-2-4-6-19/h2-12,15-16H,13-14,17H2,1H3,(H,27,29).
What are the key properties of S-[2-oxo-2-[6-[[2-(2-phenylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
S-[2-oxo-2-[6-[[2-(2-phenylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate has a molecular weight of 521.62 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[6-[[2-(2-phenylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is sourced from PubChem (CID 89373451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).