G539-0837 Screening compound: N~2~-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridine-2(1H)-carboxamide

G539-0837 Screening compound: N~2~-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridine-2(1H)-carboxamide
G539-0837 Screening compound: N~2~-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridine-2(1H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G539-0837
N~2~-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridine-2(1H)-carboxamide

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

G539-0837

Molecular Formula

C26H25FN2O3S (C26 H25 FN2 O3 S)

Compound Name

N~2~-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridine-2(1H)-carboxamide

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-6-(4-fluorophenyl)-8-thia-5-azatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-diene-5-carboxamide

SMILES

O=C(Nc(cc1)cc2c1OCCO2)N(CCc1c2sc3c1CCCC3)C2c(cc1)ccc1F

InChI

InChI=1S/C26H25FN2O3S/c27-17-7-5-16(6-8-17)24-25-20(19-3-1-2-4-23(19)33-25)11-12-29(24)26(30)28-18-9-10-21-22(15-18)32-14-13-31-21/h5-10,15,24H,1-4,11-14H2,(H,28,30)/t24-/m1/s1

InChI Key

KLLVEGNJYMMFFG-XMMPIXPASA-N

MDL Number (MFCD)

MFCD15017437

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.56

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.364

Distribution Coefficient, logD

5.364

Water Solubility, LogSw

-5.66

Polar Surface Area

41.444

Acid Dissociation Constant (pKa)

13.03

Base Dissociation Constant (pKb)

-0.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.60

G539-0837 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with G539-0837 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G539-0837?
Check Price and Availability of G539-0837, 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 G539-0837 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G539-0837
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G539-0837
  • 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 G539-0837 available by request