8006-8504 Screening compound: ethenyl 2-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate

8006-8504 Screening compound: ethenyl 2-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
8006-8504 Screening compound: ethenyl 2-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-8504
ethenyl 2-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8006-8504

Molecular Formula

C15H9F3N2O2S2 (C15 H9 F3 N2 O2 S2)

Compound Name

ethenyl 2-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate

IUPAC name

ethenyl 2-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate

SMILES

C=COC(CSc(nc(cc1C(F)(F)F)-c2cccs2)c1C#N)=O

InChI

InChI=1S/C15H9F3N2O2S2/c1-2-22-13(21)8-24-14-9(7-19)10(15(16,17)18)6-11(20-14)12-4-3-5-23-12/h2-6H,1,8H2

InChI Key

XJSRZYIUNSUMAA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00826999

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.465

Distribution Coefficient, logD

4.465

Water Solubility, LogSw

-4.59

Polar Surface Area

47.224

Acid Dissociation Constant (pKa)

19.76

Base Dissociation Constant (pKb)

-1.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.30

8006-8504 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8006-8504 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-8504?
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What is the minimum amount of 8006-8504 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-8504
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-8504
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8006-8504 available by request