8001-8193 Screening compound: 2-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

8001-8193 Screening compound: 2-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
8001-8193 Screening compound: 2-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8001-8193
2-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)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

8001-8193

Molecular Formula

C17H12F3N5OS3 (C17 H12 F3 N5 OS3)

Compound Name

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

IUPAC name

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

SMILES

CCc1nnc(NC(CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)=O)s1

InChI

InChI=1S/C17H12F3N5OS3/c1-2-14-24-25-16(29-14)23-13(26)8-28-15-9(7-21)10(17(18,19)20)6-11(22-15)12-4-3-5-27-12/h3-6H,2,8H2,1H3,(H,23,25,26)

InChI Key

ACVDDGQMOZHVPI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00473217

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.51

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

5.031

Distribution Coefficient, logD

4.977

Water Solubility, LogSw

-4.76

Polar Surface Area

73.707

Acid Dissociation Constant (pKa)

8.28

Base Dissociation Constant (pKb)

-2.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

8001-8193 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8001-8193 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8001-8193?
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What is the minimum amount of 8001-8193 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8001-8193
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8001-8193
  • 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 8001-8193 available by request