3379-0923 Screening compound: ethyl 2-(4-chlorobenzamido)-6-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

3379-0923 Screening compound: ethyl 2-(4-chlorobenzamido)-6-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
3379-0923 Screening compound: ethyl 2-(4-chlorobenzamido)-6-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3379-0923
ethyl 2-(4-chlorobenzamido)-6-cyano-6-phenyl-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

3379-0923

Molecular Formula

C25H21ClN2O3S (C25 H21 ClN2 O3 S)

Compound Name

ethyl 2-(4-chlorobenzamido)-6-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-(4-chlorobenzamido)-6-cyano-6-phenyl-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(c(cc2)ccc2Cl)=O)sc(C2)c1CCC2(c1ccccc1)C#N)=O

InChI

InChI=1S/C25H21ClN2O3S/c1-2-31-24(30)21-19-12-13-25(15-27,17-6-4-3-5-7-17)14-20(19)32-23(21)28-22(29)16-8-10-18(26)11-9-16/h3-11H,2,12-14H2,1H3,(H,28,29)/t25-/m1/s1

InChI Key

DPKVTBBHEXFFHI-RUZDIDTESA-N

MDL Number (MFCD)

MFCD02642345

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.97

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

5.617

Distribution Coefficient, logD

1.063

Water Solubility, LogSw

-6.06

Polar Surface Area

60.583

Acid Dissociation Constant (pKa)

2.85

Base Dissociation Constant (pKb)

-7.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.00

3379-0923 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 3379-0923 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3379-0923?
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What is the minimum amount of 3379-0923 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3379-0923
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3379-0923
  • 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 3379-0923 available by request