4258-0038 Screening compound: ethyl 2-(2,2,2-trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

4258-0038 Screening compound: ethyl 2-(2,2,2-trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
4258-0038 Screening compound: ethyl 2-(2,2,2-trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4258-0038
ethyl 2-(2,2,2-trifluoroacetamido)-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

4258-0038

Molecular Formula

C13H14F3NO3S (C13 H14 F3 NO3 S)

Compound Name

ethyl 2-(2,2,2-trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-(222-trifluoroacetamido)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(C(F)(F)F)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C13H14F3NO3S/c1-2-20-11(18)9-7-5-3-4-6-8(7)21-10(9)17-12(19)13(14,15)16/h2-6H2,1H3,(H,17,19)

InChI Key

HLLYMVAOPJHCIP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00411677

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

321.32

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.402

Distribution Coefficient, logD

-2.691

Water Solubility, LogSw

-3.78

Polar Surface Area

44.070

Acid Dissociation Constant (pKa)

1.31

Base Dissociation Constant (pKb)

-8.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

53.80

4258-0038 in Drug Discovery

Included in Screening Libraries

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 4258-0038 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4258-0038?
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What is the minimum amount of 4258-0038 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4258-0038
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4258-0038
  • 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 4258-0038 available by request