8016-8549 Screening compound: 2-[4-(2-naphthyl)-2,5-dioxo-3,4,5,6,7,8-hexahydro-1(2H)-quinolinyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl cyanide

8016-8549 Screening compound: 2-[4-(2-naphthyl)-2,5-dioxo-3,4,5,6,7,8-hexahydro-1(2H)-quinolinyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl cyanide
8016-8549 Screening compound: 2-[4-(2-naphthyl)-2,5-dioxo-3,4,5,6,7,8-hexahydro-1(2H)-quinolinyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-8549
2-[4-(2-naphthyl)-2,5-dioxo-3,4,5,6,7,8-hexahydro-1(2H)-quinolinyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl cyanide

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

8016-8549

Molecular Formula

C28H24N2O2S (C28 H24 N2 O2 S)

Compound Name

2-[4-(2-naphthyl)-2,5-dioxo-3,4,5,6,7,8-hexahydro-1(2H)-quinolinyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl cyanide

IUPAC name

2-[4-(naphthalen-2-yl)-25-dioxo-12345678-octahydroquinolin-1-yl]-4567-tetrahydro-1-benzothiophene-3-carbonitrile

SMILES

N#Cc1c(N(C(CCC2)=C(C(C3)c4cc5ccccc5cc4)C2=O)C3=O)sc2c1CCCC2

InChI

InChI=1S/C28H24N2O2S/c29-16-22-20-8-3-4-11-25(20)33-28(22)30-23-9-5-10-24(31)27(23)21(15-26(30)32)19-13-12-17-6-1-2-7-18(17)14-19/h1-2,6-7,12-14,21H,3-5,8-11,15H2/t21-/m1/s1

InChI Key

WQMCLNLEYLKKKR-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD05859728

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.58

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.339

Distribution Coefficient, logD

5.339

Water Solubility, LogSw

-6.39

Polar Surface Area

46.360

Acid Dissociation Constant (pKa)

18.62

Base Dissociation Constant (pKb)

-5.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.14

References: we are preparing a list of scientific research reports with 8016-8549 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-8549
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  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-8549
  • 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 8016-8549 available by request