6681-0027 Screening compound: 2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]ethyl 2-thiophenecarboxylate

6681-0027 Screening compound: 2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]ethyl 2-thiophenecarboxylate
6681-0027 Screening compound: 2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]ethyl 2-thiophenecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6681-0027
2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]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

6681-0027

Molecular Formula

C14H12N2O4S2 (C14 H12 N2 O4 S2)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C14H12N2O4S2/c17-14(11-5-3-9-21-11)20-8-7-15-13-10-4-1-2-6-12(10)22(18,19)16-13/h1-6,9H,7-8H2,(H,15,16)

InChI Key

QTNRRYNCUTVURP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05237978

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

336.39

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.085

Distribution Coefficient, logD

2.085

Water Solubility, LogSw

-2.95

Polar Surface Area

74.074

Acid Dissociation Constant (pKa)

11.92

Base Dissociation Constant (pKb)

-2.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

6681-0027 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 6681-0027 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6681-0027?
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What is the minimum amount of 6681-0027 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6681-0027
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6681-0027
  • 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 6681-0027 available by request