2712-4348 Screening compound: ethyl 2-[2-(2-tert-butyl-4-methylphenoxy)acetamido]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

2712-4348 Screening compound: ethyl 2-[2-(2-tert-butyl-4-methylphenoxy)acetamido]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
2712-4348 Screening compound: ethyl 2-[2-(2-tert-butyl-4-methylphenoxy)acetamido]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2712-4348
ethyl 2-[2-(2-tert-butyl-4-methylphenoxy)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

2712-4348

Molecular Formula

C25H33NO4S (C25 H33 NO4 S)

Compound Name

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

IUPAC name

ethyl 2-[2-(2-tert-butyl-4-methylphenoxy)acetamido]-6-methyl-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(COc2c(C(C)(C)C)cc(C)cc2)=O)sc2c1CCC(C)C2)=O

InChI

InChI=1S/C25H33NO4S/c1-7-29-24(28)22-17-10-8-16(3)13-20(17)31-23(22)26-21(27)14-30-19-11-9-15(2)12-18(19)25(4,5)6/h9,11-12,16H,7-8,10,13-14H2,1-6H3,(H,26,27)/t16-/m1/s1

InChI Key

NCHGDZJZOYOWBB-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD01847947

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.61

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.343

Distribution Coefficient, logD

4.161

Water Solubility, LogSw

-5.58

Polar Surface Area

51.171

Acid Dissociation Constant (pKa)

5.22

Base Dissociation Constant (pKb)

-4.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.00

2712-4348 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 2712-4348 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2712-4348?
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What is the minimum amount of 2712-4348 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2712-4348
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2712-4348
  • 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 2712-4348 available by request