G539-0049 Screening compound: 1-phenyl-N~2~-[3-(trifluoromethyl)phenyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridine-2(1H)-carboxamide

G539-0049 Screening compound: 1-phenyl-N~2~-[3-(trifluoromethyl)phenyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridine-2(1H)-carboxamide
G539-0049 Screening compound: 1-phenyl-N~2~-[3-(trifluoromethyl)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 G539-0049
1-phenyl-N~2~-[3-(trifluoromethyl)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

G539-0049

Molecular Formula

C25H23F3N2OS (C25 H23 F3 N2 OS)

Compound Name

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

IUPAC name

6-phenyl-N-[3-(trifluoromethyl)phenyl]-8-thia-5-azatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-diene-5-carboxamide

SMILES

O=C(Nc1cc(C(F)(F)F)ccc1)N(CCc1c2sc3c1CCCC3)C2c1ccccc1

InChI

InChI=1S/C25H23F3N2OS/c26-25(27,28)17-9-6-10-18(15-17)29-24(31)30-14-13-20-19-11-4-5-12-21(19)32-23(20)22(30)16-7-2-1-3-8-16/h1-3,6-10,15,22H,4-5,11-14H2,(H,29,31)/t22-/m1/s1

InChI Key

GHXZJKMLHYPCAA-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD15017339

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.53

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

7.410

Distribution Coefficient, logD

7.410

Water Solubility, LogSw

-6.23

Polar Surface Area

25.621

Acid Dissociation Constant (pKa)

11.93

Base Dissociation Constant (pKb)

-1.99

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

G539-0049 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 G539-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G539-0049?
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What is the minimum amount of G539-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G539-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G539-0049
  • 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 G539-0049 available by request