G539-0821 Screening compound: ethyl 2-[4-({[1-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridin-2(1H)-yl]carbonyl}amino)phenyl]acetate

G539-0821 Screening compound: ethyl 2-[4-({[1-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridin-2(1H)-yl]carbonyl}amino)phenyl]acetate
G539-0821 Screening compound: ethyl 2-[4-({[1-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridin-2(1H)-yl]carbonyl}amino)phenyl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound G539-0821
ethyl 2-[4-({[1-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridin-2(1H)-yl]carbonyl}amino)phenyl]acetate

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

G539-0821

Molecular Formula

C28H29FN2O3S (C28 H29 FN2 O3 S)

Compound Name

ethyl 2-[4-({[1-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridin-2(1H)-yl]carbonyl}amino)phenyl]acetate

IUPAC name

ethyl 2-(4-{[6-(4-fluorophenyl)-8-thia-5-azatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-diene-5-carbonyl]amino}phenyl)acetate

SMILES

CCOC(Cc(cc1)ccc1NC(N(CCc1c2sc3c1CCCC3)C2c(cc1)ccc1F)=O)=O

InChI

InChI=1S/C28H29FN2O3S/c1-2-34-25(32)17-18-7-13-21(14-8-18)30-28(33)31-16-15-23-22-5-3-4-6-24(22)35-27(23)26(31)19-9-11-20(29)12-10-19/h7-14,26H,2-6,15-17H2,1H3,(H,30,33)/t26-/m1/s1

InChI Key

UEGXIGDYLHRDHL-AREMUKBSSA-N

MDL Number (MFCD)

MFCD15017430

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.61

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.447

Distribution Coefficient, logD

6.447

Water Solubility, LogSw

-5.60

Polar Surface Area

45.780

Acid Dissociation Constant (pKa)

14.47

Base Dissociation Constant (pKb)

-0.49

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.70

G539-0821 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS targets activity set (6557 compounds)

Human GPCR Annotated Library (5539 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with G539-0821 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G539-0821?
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What is the minimum amount of G539-0821 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G539-0821
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G539-0821
  • 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 G539-0821 available by request