2043-2513 Screening compound: ethyl 2-[2-phenyl-2-(phenylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

2043-2513 Screening compound: ethyl 2-[2-phenyl-2-(phenylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
2043-2513 Screening compound: ethyl 2-[2-phenyl-2-(phenylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2043-2513
ethyl 2-[2-phenyl-2-(phenylsulfanyl)acetamido]-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

2043-2513

Molecular Formula

C25H25NO3S2 (C25 H25 NO3 S2)

Compound Name

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

IUPAC name

ethyl 2-[2-phenyl-2-(phenylsulfanyl)acetamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(C(c2ccccc2)Sc2ccccc2)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C25H25NO3S2/c1-2-29-25(28)21-19-15-9-10-16-20(19)31-24(21)26-23(27)22(17-11-5-3-6-12-17)30-18-13-7-4-8-14-18/h3-8,11-14,22H,2,9-10,15-16H2,1H3,(H,26,27)/t22-/m1/s1

InChI Key

CTLGWJHSIHJEMW-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD01106771

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.61

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.410

Distribution Coefficient, logD

3.355

Water Solubility, LogSw

-5.77

Polar Surface Area

43.527

Acid Dissociation Constant (pKa)

4.35

Base Dissociation Constant (pKb)

-4.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.00

2043-2513 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 2043-2513 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2043-2513?
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What is the minimum amount of 2043-2513 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2043-2513
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2043-2513
  • 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 2043-2513 available by request