D021-0009 Screening compound: 1-{5-[(2-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-8-methyl-2,5-dioxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidin-3-yl cyanide

D021-0009 Screening compound: 1-{5-[(2-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-8-methyl-2,5-dioxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidin-3-yl cyanide
D021-0009 Screening compound: 1-{5-[(2-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-8-methyl-2,5-dioxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidin-3-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound D021-0009
1-{5-[(2-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-8-methyl-2,5-dioxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidin-3-yl cyanide

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

D021-0009

Molecular Formula

C22H13ClN6O2S2 (C22 H13 ClN6 O2 S2)

Compound Name

1-{5-[(2-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-8-methyl-2,5-dioxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidin-3-yl cyanide

IUPAC name

7-(5-{[(2-chlorophenyl)methyl]sulfanyl}-134-thiadiazol-2-yl)-13-methyl-26-dioxo-179-triazatricyclo[8.4.0.0^{38}]tetradeca-3(8)491113-pentaene-5-carbonitrile

SMILES

CC(C=CC1=NC(N(c2nnc(SCc(cccc3)c3Cl)s2)C2=O)=C3C=C2C#N)=CN1C3=O

InChI

InChI=1S/C22H13ClN6O2S2/c1-12-6-7-17-25-18-15(20(31)28(17)10-12)8-14(9-24)19(30)29(18)21-26-27-22(33-21)32-11-13-4-2-3-5-16(13)23/h2-8,10H,11H2,1H3

InChI Key

OSZBQBXKZMGCHM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06645539

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.97

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.616

Distribution Coefficient, logD

3.616

Water Solubility, LogSw

-3.81

Polar Surface Area

79.946

Acid Dissociation Constant (pKa)

24.40

Base Dissociation Constant (pKb)

4.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

D021-0009 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D021-0009 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of D021-0009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D021-0009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D021-0009
  • 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 D021-0009 available by request