G539-0025 Screening compound: N~2~-(5-chloro-2,4-dimethoxyphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridine-2(1H)-carboxamide

G539-0025 Screening compound: N~2~-(5-chloro-2,4-dimethoxyphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridine-2(1H)-carboxamide
G539-0025 Screening compound: N~2~-(5-chloro-2,4-dimethoxyphenyl)-1-phenyl-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 G539-0025
N~2~-(5-chloro-2,4-dimethoxyphenyl)-1-phenyl-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

G539-0025

Molecular Formula

C26H27ClN2O3S (C26 H27 ClN2 O3 S)

Compound Name

N~2~-(5-chloro-2,4-dimethoxyphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridine-2(1H)-carboxamide

IUPAC name

N-(5-chloro-24-dimethoxyphenyl)-6-phenyl-8-thia-5-azatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-diene-5-carboxamide

SMILES

COc(c(NC(N(CCc1c2sc3c1CCCC3)C2c1ccccc1)=O)c1)cc(OC)c1Cl

InChI

InChI=1S/C26H27ClN2O3S/c1-31-21-15-22(32-2)20(14-19(21)27)28-26(30)29-13-12-18-17-10-6-7-11-23(17)33-25(18)24(29)16-8-4-3-5-9-16/h3-5,8-9,14-15,24H,6-7,10-13H2,1-2H3,(H,28,30)/t24-/m1/s1

InChI Key

UFFDRKGOADQFIL-XMMPIXPASA-N

MDL Number (MFCD)

MFCD15017325

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.03

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.062

Distribution Coefficient, logD

7.062

Water Solubility, LogSw

-6.33

Polar Surface Area

40.184

Acid Dissociation Constant (pKa)

10.68

Base Dissociation Constant (pKb)

-0.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.60

G539-0025 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 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 G539-0025 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G539-0025?
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What is the minimum amount of G539-0025 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G539-0025
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G539-0025
  • 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 G539-0025 available by request