8016-8836 Screening compound: 2-{2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

8016-8836 Screening compound: 2-{2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
8016-8836 Screening compound: 2-{2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-8836
2-{2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

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

8016-8836

Molecular Formula

C25H21F3N2O2S (C25 H21 F3 N2 O2 S)

Compound Name

2-{2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

IUPAC name

2-{25-dioxo-4-[2-(trifluoromethyl)phenyl]-12345678-octahydroquinolin-1-yl}-4567-tetrahydro-1-benzothiophene-3-carbonitrile

SMILES

N#Cc1c(N(C(CCC2)=C(C(C3)c4c(C(F)(F)F)cccc4)C2=O)C3=O)sc2c1CCCC2

InChI

InChI=1S/C25H21F3N2O2S/c26-25(27,28)18-8-3-1-6-14(18)16-12-22(32)30(19-9-5-10-20(31)23(16)19)24-17(13-29)15-7-2-4-11-21(15)33-24/h1,3,6,8,16H,2,4-5,7,9-12H2/t16-/m1/s1

InChI Key

SNQMCTVPZWEWQZ-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD05859978

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.975

Distribution Coefficient, logD

4.975

Water Solubility, LogSw

-5.03

Polar Surface Area

46.632

Acid Dissociation Constant (pKa)

18.70

Base Dissociation Constant (pKb)

-6.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

8016-8836 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-8836 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-8836?
Check Price and Availability of 8016-8836, 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 8016-8836 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-8836
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-8836
  • 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 8016-8836 available by request