8014-5591 Screening compound: 10-nitro-3,5-diphenyl-3,5,5a,11b-tetrahydro-2H,6H-chromeno[4',3':4,5]thiopyrano[2,3-d][1,3]thiazole-2,6-dione

8014-5591 Screening compound: 10-nitro-3,5-diphenyl-3,5,5a,11b-tetrahydro-2H,6H-chromeno[4',3':4,5]thiopyrano[2,3-d][1,3]thiazole-2,6-dione
8014-5591 Screening compound: 10-nitro-3,5-diphenyl-3,5,5a,11b-tetrahydro-2H,6H-chromeno[4',3':4,5]thiopyrano[2,3-d][1,3]thiazole-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-5591
10-nitro-3,5-diphenyl-3,5,5a,11b-tetrahydro-2H,6H-chromeno[4',3':4,5]thiopyrano[2,3-d][1,3]thiazole-2,6-dione

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

8014-5591

Molecular Formula

C25H16N2O5S2 (C25 H16 N2 O5 S2)

Compound Name

10-nitro-3,5-diphenyl-3,5,5a,11b-tetrahydro-2H,6H-chromeno[4',3':4,5]thiopyrano[2,3-d][1,3]thiazole-2,6-dione

IUPAC name

4-nitro-1114-diphenyl-8-oxa-1216-dithia-14-azatetracyclo[8.7.0.0^{27}.0^{1317}]heptadeca-24613(17)-tetraene-915-dione

SMILES

[O-][N+](c(cc1)cc(C(C23)C(SC(N4c5ccccc5)=O)=C4SC3c3ccccc3)c1OC2=O)=O

InChI

InChI=1S/C25H16N2O5S2/c28-24-20-19(17-13-16(27(30)31)11-12-18(17)32-24)22-23(33-21(20)14-7-3-1-4-8-14)26(25(29)34-22)15-9-5-2-6-10-15/h1-13,19-21H

InChI Key

INXHNHDHJSVIEL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03667688

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.54

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.848

Distribution Coefficient, logD

5.848

Water Solubility, LogSw

-6.05

Polar Surface Area

69.564

Acid Dissociation Constant (pKa)

19.09

Base Dissociation Constant (pKb)

-1.02

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

12.00

8014-5591 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8014-5591 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-5591?
Check Price and Availability of 8014-5591, 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 8014-5591 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-5591
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-5591
  • 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 8014-5591 available by request