2726-0012 Screening compound: ethyl 2-{[(2-hydroxynaphthalen-1-yl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

2726-0012 Screening compound: ethyl 2-{[(2-hydroxynaphthalen-1-yl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
2726-0012 Screening compound: ethyl 2-{[(2-hydroxynaphthalen-1-yl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2726-0012
ethyl 2-{[(2-hydroxynaphthalen-1-yl)methyl]amino}-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

2726-0012

Molecular Formula

C22H23NO3S (C22 H23 NO3 S)

Compound Name

ethyl 2-{[(2-hydroxynaphthalen-1-yl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-{[(2-hydroxynaphthalen-1-yl)methyl]amino}-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NCc(c2ccccc2cc2)c2O)sc2c1CCCC2)=O

InChI

InChI=1S/C22H23NO3S/c1-2-26-22(25)20-16-9-5-6-10-19(16)27-21(20)23-13-17-15-8-4-3-7-14(15)11-12-18(17)24/h3-4,7-8,11-12,23-24H,2,5-6,9-10,13H2,1H3

InChI Key

VXXITJBQMOHNNJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01932722

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.440

Distribution Coefficient, logD

5.440

Water Solubility, LogSw

-6.39

Polar Surface Area

47.218

Acid Dissociation Constant (pKa)

10.42

Base Dissociation Constant (pKb)

-1.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

2726-0012 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Adenosine Receptors Targeted Library (19896 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 2726-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2726-0012?
Check Price and Availability of 2726-0012, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 2726-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2726-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2726-0012
  • 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 2726-0012 available by request