8020-2105 Screening compound: 2,4-dioxo-6-(thiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile

8020-2105 Screening compound: 2,4-dioxo-6-(thiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
8020-2105 Screening compound: 2,4-dioxo-6-(thiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-2105
2,4-dioxo-6-(thiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-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

8020-2105

Molecular Formula

C12H5N3O3S (C12 H5 N3 O3 S)

Compound Name

2,4-dioxo-6-(thiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile

IUPAC name

24-dioxo-6-(thiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-15-dicarbonitrile

SMILES

N#CC(C1C(c2cccs2)=O)(C1(C(N1)=O)C#N)C1=O

InChI

InChI=1S/C12H5N3O3S/c13-4-11-8(7(16)6-2-1-3-19-6)12(11,5-14)10(18)15-9(11)17/h1-3,8H,(H,15,17,18)

InChI Key

XUHHHOSXNZNZJH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD18075300

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

271.26

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.551

Distribution Coefficient, logD

-1.782

Water Solubility, LogSw

-2.13

Polar Surface Area

88.125

Acid Dissociation Constant (pKa)

5.07

Base Dissociation Constant (pKb)

-5.27

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

8020-2105 in Drug Discovery

Included in Screening Libraries

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

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with 8020-2105 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-2105?
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What is the minimum amount of 8020-2105 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-2105
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-2105
  • 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 8020-2105 available by request