8011-9749 Screening compound: ethyl 2-[2-(2,4-difluorophenoxy)acetamido]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

8011-9749 Screening compound: ethyl 2-[2-(2,4-difluorophenoxy)acetamido]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
8011-9749 Screening compound: ethyl 2-[2-(2,4-difluorophenoxy)acetamido]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8011-9749
ethyl 2-[2-(2,4-difluorophenoxy)acetamido]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

8011-9749

Molecular Formula

C20H21F2NO4S (C20 H21 F2 NO4 S)

Compound Name

ethyl 2-[2-(2,4-difluorophenoxy)acetamido]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-[2-(24-difluorophenoxy)acetamido]-6-methyl-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(COc(ccc(F)c2)c2F)=O)sc2c1CCC(C)C2)=O

InChI

InChI=1S/C20H21F2NO4S/c1-3-26-20(25)18-13-6-4-11(2)8-16(13)28-19(18)23-17(24)10-27-15-7-5-12(21)9-14(15)22/h5,7,9,11H,3-4,6,8,10H2,1-2H3,(H,23,24)/t11-/m1/s1

InChI Key

SKXRHBLTWOENGK-LLVKDONJSA-N

MDL Number (MFCD)

MFCD02933482

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.686

Distribution Coefficient, logD

2.504

Water Solubility, LogSw

-4.63

Polar Surface Area

51.171

Acid Dissociation Constant (pKa)

5.22

Base Dissociation Constant (pKb)

-4.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

8011-9749 in Drug Discovery

Included in Screening Libraries

Adenosine Receptors Targeted Library (19896 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8011-9749 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-9749?
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What is the minimum amount of 8011-9749 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-9749
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-9749
  • 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 8011-9749 available by request