6681-0025 Screening compound: 2-{[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

6681-0025 Screening compound: 2-{[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
6681-0025 Screening compound: 2-{[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6681-0025
2-{[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

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

6681-0025

Molecular Formula

C18H16N2O6S2 (C18 H16 N2 O6 S2)

Compound Name

2-{[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

IUPAC name

2-[2-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)acetamido]-4567-tetrahydro-1-benzothiophene-3-carboxylic acid

SMILES

OC(c1c(NC(CN(C(c2c3cccc2)=O)S3(=O)=O)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C18H16N2O6S2/c21-14(9-20-17(22)11-6-2-4-8-13(11)28(20,25)26)19-16-15(18(23)24)10-5-1-3-7-12(10)27-16/h2,4,6,8H,1,3,5,7,9H2,(H,19,21)(H,23,24)

InChI Key

OJIPYKKUNJFVGH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05987785

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.47

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.883

Distribution Coefficient, logD

-1.012

Water Solubility, LogSw

-2.83

Polar Surface Area

96.456

Acid Dissociation Constant (pKa)

4.51

Base Dissociation Constant (pKb)

-5.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

6681-0025 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Protein Arginine Methyltransferases Library (27925 compounds)

Receptor-type Protein Tyrosine Phosphatases Library (3746 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Cancer
  • Digestive system
  • Nervous system
  • Female
  • Metabolic
  • Endocrine
Targets:
  • Kinases
  • Others
  • Phosphatases
Mechanism of action:
  • Epigenetic
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 6681-0025 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6681-0025?
Check Price and Availability of 6681-0025, 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 6681-0025 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6681-0025
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6681-0025
  • 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 6681-0025 available by request