8002-2631 Screening compound: ethyl 4-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-oxobutanoate

8002-2631 Screening compound: ethyl 4-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-oxobutanoate
8002-2631 Screening compound: ethyl 4-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-oxobutanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8002-2631
ethyl 4-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-oxobutanoate

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

8002-2631

Molecular Formula

C17H13F3N2O3S2 (C17 H13 F3 N2 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

CCOC(CC(CSc(nc(cc1C(F)(F)F)-c2cccs2)c1C#N)=O)=O

InChI

InChI=1S/C17H13F3N2O3S2/c1-2-25-15(24)6-10(23)9-27-16-11(8-21)12(17(18,19)20)7-13(22-16)14-4-3-5-26-14/h3-5,7H,2,6,9H2,1H3

InChI Key

OUWIEMQPMBFADD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00742020

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.238

Distribution Coefficient, logD

4.238

Water Solubility, LogSw

-4.42

Polar Surface Area

59.703

Acid Dissociation Constant (pKa)

11.13

Base Dissociation Constant (pKb)

-2.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

8002-2631 in Drug Discovery

Included in Screening Libraries

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 8002-2631 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8002-2631?
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What is the minimum amount of 8002-2631 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8002-2631
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8002-2631
  • 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 8002-2631 available by request