6681-0031 Screening compound: 2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]ethyl 2-thiophenecarboxylate

6681-0031 Screening compound: 2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]ethyl 2-thiophenecarboxylate
6681-0031 Screening compound: 2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]ethyl 2-thiophenecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6681-0031
2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]ethyl 2-thiophenecarboxylate

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

6681-0031

Molecular Formula

C20H16N2O4S2 (C20 H16 N2 O4 S2)

Compound Name

2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]ethyl 2-thiophenecarboxylate

IUPAC name

2-[(11-dioxo-1lambda62-benzothiazol-3-yl)(phenyl)amino]ethyl thiophene-2-carboxylate

SMILES

O=C(c1cccs1)OCCN(C(c1c2cccc1)=NS2(=O)=O)c1ccccc1

InChI

InChI=1S/C20H16N2O4S2/c23-20(17-10-6-14-27-17)26-13-12-22(15-7-2-1-3-8-15)19-16-9-4-5-11-18(16)28(24,25)21-19/h1-11,14H,12-13H2

InChI Key

CLTMFRXVYBJGRU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06760139

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.844

Distribution Coefficient, logD

3.844

Water Solubility, LogSw

-4.06

Polar Surface Area

63.878

Acid Dissociation Constant (pKa)

31.13

Base Dissociation Constant (pKb)

-4.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

6681-0031 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Antiviral Library (67538 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Antiviral
  • Infections
  • Immune system
Agro:
  • Agro
  • Agro

References: we are preparing a list of scientific research reports with 6681-0031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6681-0031?
Check Price and Availability of 6681-0031, 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 6681-0031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6681-0031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6681-0031
  • 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 6681-0031 available by request