S-[2-oxo-2-[4-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]phenyl]ethyl] ethanethioate

C21H16F3NO2S2 — CID 11669248

IUPACS-[2-oxo-2-[4-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(CSc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C21H16F3NO2S2/c1-13(26)28-12-19(27)15-4-2-14(3-5-15)11-29-20-8-9-25-18-10-16(21(22,23)24)6-7-17(18)20/h2-10H,11-12H2,1H3
InChIKeyNHYBZUHOKZEBQE-UHFFFAOYSA-N
MW435.49 g/mol
LogP6.01
Rot. Bonds6

About S-[2-oxo-2-[4-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]phenyl]ethyl] ethanethioate

S-[2-oxo-2-[4-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]phenyl]ethyl] ethanethioate (PubChem CID 11669248) has the molecular formula C21H16F3NO2S2 and a molecular weight of 435.49 g/mol. Its IUPAC name is S-[2-oxo-2-[4-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]phenyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[4-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]phenyl]ethyl] ethanethioate
PubChem CID11669248
Molecular FormulaC21H16F3NO2S2
Molecular Weight435.49 g/mol
Exact Mass435.06
IUPAC NameS-[2-oxo-2-[4-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(CSc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C21H16F3NO2S2/c1-13(26)28-12-19(27)15-4-2-14(3-5-15)11-29-20-8-9-25-18-10-16(21(22,23)24)6-7-17(18)20/h2-10H,11-12H2,1H3
InChIKeyNHYBZUHOKZEBQE-UHFFFAOYSA-N
XLogP6.01
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]phenyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[4-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]phenyl]ethyl] ethanethioate (CID 11669248) is S-[2-oxo-2-[4-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]phenyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[4-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]phenyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[4-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]phenyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(CSc2ccnc3cc(C(F)(F)F)ccc23)cc1.
What is the InChIKey of S-[2-oxo-2-[4-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]phenyl]ethyl] ethanethioate?
The InChIKey is NHYBZUHOKZEBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO2S2/c1-13(26)28-12-19(27)15-4-2-14(3-5-15)11-29-20-8-9-25-18-10-16(21(22,23)24)6-7-17(18)20/h2-10H,11-12H2,1H3.
What are the key properties of S-[2-oxo-2-[4-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]phenyl]ethyl] ethanethioate?
S-[2-oxo-2-[4-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]phenyl]ethyl] ethanethioate has a molecular weight of 435.49 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[4-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]phenyl]ethyl] ethanethioate is sourced from PubChem (CID 11669248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).