8003-3609 Screening compound: 2,6-diamino-4-[4-(benzyloxy)phenyl]-4H-thiopyran-3,5-dicarbonitrile

8003-3609 Screening compound: 2,6-diamino-4-[4-(benzyloxy)phenyl]-4H-thiopyran-3,5-dicarbonitrile
8003-3609 Screening compound: 2,6-diamino-4-[4-(benzyloxy)phenyl]-4H-thiopyran-3,5-dicarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8003-3609
2,6-diamino-4-[4-(benzyloxy)phenyl]-4H-thiopyran-3,5-dicarbonitrile

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

8003-3609

Molecular Formula

C20H16N4OS (C20 H16 N4 OS)

Compound Name

2,6-diamino-4-[4-(benzyloxy)phenyl]-4H-thiopyran-3,5-dicarbonitrile

IUPAC name

26-diamino-4-[4-(benzyloxy)phenyl]-4H-thiopyran-35-dicarbonitrile

SMILES

NC(SC(N)=C(C1c(cc2)ccc2OCc2ccccc2)C#N)=C1C#N

InChI

InChI=1S/C20H16N4OS/c21-10-16-18(17(11-22)20(24)26-19(16)23)14-6-8-15(9-7-14)25-12-13-4-2-1-3-5-13/h1-9,18H,12,23-24H2

InChI Key

VAFMJDITFJPXBL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00743587

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.44

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.905

Distribution Coefficient, logD

2.905

Water Solubility, LogSw

-3.30

Polar Surface Area

81.650

Acid Dissociation Constant (pKa)

12.92

Base Dissociation Constant (pKb)

-4.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

8003-3609 in Drug Discovery

Included in Screening Libraries

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

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with 8003-3609 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8003-3609?
Check Price and Availability of 8003-3609, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8003-3609 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8003-3609
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8003-3609
  • 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 8003-3609 available by request