3473-2881 Screening compound: ethyl 7-oxo-6-(phenylsulfanyl)-2-propanamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

3473-2881 Screening compound: ethyl 7-oxo-6-(phenylsulfanyl)-2-propanamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
3473-2881 Screening compound: ethyl 7-oxo-6-(phenylsulfanyl)-2-propanamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3473-2881
ethyl 7-oxo-6-(phenylsulfanyl)-2-propanamido-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

3473-2881

Molecular Formula

C20H21NO4S2 (C20 H21 NO4 S2)

Compound Name

ethyl 7-oxo-6-(phenylsulfanyl)-2-propanamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 7-oxo-6-(phenylsulfanyl)-2-propanamido-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCC(Nc1c(C(OCC)=O)c(CCC(C2=O)Sc3ccccc3)c2s1)=O

InChI

InChI=1S/C20H21NO4S2/c1-3-15(22)21-19-16(20(24)25-4-2)13-10-11-14(17(23)18(13)27-19)26-12-8-6-5-7-9-12/h5-9,14H,3-4,10-11H2,1-2H3,(H,21,22)/t14-/m0/s1

InChI Key

MYJPLTUPQWUJOI-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD00367254

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.093

Distribution Coefficient, logD

1.435

Water Solubility, LogSw

-4.22

Polar Surface Area

56.731

Acid Dissociation Constant (pKa)

4.74

Base Dissociation Constant (pKb)

-8.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

3473-2881 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 3473-2881 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3473-2881?
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What is the minimum amount of 3473-2881 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3473-2881
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3473-2881
  • 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 3473-2881 available by request