6681-0029 Screening compound: 3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl 2-thiophenecarboxylate

6681-0029 Screening compound: 3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl 2-thiophenecarboxylate
6681-0029 Screening compound: 3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl 2-thiophenecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6681-0029
3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl 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

6681-0029

Molecular Formula

C15H14N2O4S2 (C15 H14 N2 O4 S2)

Compound Name

3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl 2-thiophenecarboxylate

IUPAC name

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

SMILES

O=C(c1cccs1)OCCCNC(c1c2cccc1)=NS2(=O)=O

InChI

InChI=1S/C15H14N2O4S2/c18-15(12-6-3-10-22-12)21-9-4-8-16-14-11-5-1-2-7-13(11)23(19,20)17-14/h1-3,5-7,10H,4,8-9H2,(H,16,17)

InChI Key

LCDIKTJADGAZJC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05237979

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.208

Distribution Coefficient, logD

2.208

Water Solubility, LogSw

-2.89

Polar Surface Area

74.074

Acid Dissociation Constant (pKa)

12.39

Base Dissociation Constant (pKb)

-2.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

6681-0029 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 6681-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6681-0029?
Check Price and Availability of 6681-0029, 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 6681-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6681-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6681-0029
  • 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 6681-0029 available by request