8002-0642 Screening compound: 2-{[3-cyano-4-(4-fluorophenyl)-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

8002-0642 Screening compound: 2-{[3-cyano-4-(4-fluorophenyl)-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
8002-0642 Screening compound: 2-{[3-cyano-4-(4-fluorophenyl)-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8002-0642
2-{[3-cyano-4-(4-fluorophenyl)-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

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

8002-0642

Molecular Formula

C22H16FN5OS3 (C22 H16 FN5 OS3)

Compound Name

2-{[3-cyano-4-(4-fluorophenyl)-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

IUPAC name

2-{[3-cyano-4-(4-fluorophenyl)-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}-N-(5-ethyl-134-thiadiazol-2-yl)acetamide

SMILES

CCc1nnc(NC(CSc2nc(-c3cccs3)cc(-c(cc3)ccc3F)c2C#N)=O)s1

InChI

InChI=1S/C22H16FN5OS3/c1-2-20-27-28-22(32-20)26-19(29)12-31-21-16(11-24)15(13-5-7-14(23)8-6-13)10-17(25-21)18-4-3-9-30-18/h3-10H,2,12H2,1H3,(H,26,28,29)

InChI Key

GPSTWXCWTMJTQV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00741965

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.971

Distribution Coefficient, logD

5.917

Water Solubility, LogSw

-5.54

Polar Surface Area

73.435

Acid Dissociation Constant (pKa)

8.28

Base Dissociation Constant (pKb)

-2.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

8002-0642 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 8002-0642 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8002-0642?
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What is the minimum amount of 8002-0642 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8002-0642
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8002-0642
  • 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 8002-0642 available by request