8016-8582 Screening compound: 2-[4-(2,3-dichlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,5,6,7,8-hexahydro-1(2H)-quinolinyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl cyanide

8016-8582 Screening compound: 2-[4-(2,3-dichlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,5,6,7,8-hexahydro-1(2H)-quinolinyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl cyanide
8016-8582 Screening compound: 2-[4-(2,3-dichlorophenyl)-7,7-dimethyl-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 8016-8582
2-[4-(2,3-dichlorophenyl)-7,7-dimethyl-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

8016-8582

Molecular Formula

C26H24Cl2N2O2S (C26 H24 Cl2 N2 O2 S)

Compound Name

2-[4-(2,3-dichlorophenyl)-7,7-dimethyl-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-(23-dichlorophenyl)-77-dimethyl-25-dioxo-12345678-octahydroquinolin-1-yl]-4567-tetrahydro-1-benzothiophene-3-carbonitrile

SMILES

CC(C)(C1)CC(N(c(sc2c3CCCC2)c3C#N)C(CC2c3cccc(Cl)c3Cl)=O)=C2C1=O

InChI

InChI=1S/C26H24Cl2N2O2S/c1-26(2)11-19-23(20(31)12-26)16(15-7-5-8-18(27)24(15)28)10-22(32)30(19)25-17(13-29)14-6-3-4-9-21(14)33-25/h5,7-8,16H,3-4,6,9-12H2,1-2H3/t16-/m0/s1

InChI Key

DOBJQNBKAQFDHM-INIZCTEOSA-N

MDL Number (MFCD)

MFCD05859750

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.46

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

5.991

Distribution Coefficient, logD

5.991

Water Solubility, LogSw

-6.34

Polar Surface Area

46.632

Acid Dissociation Constant (pKa)

18.70

Base Dissociation Constant (pKb)

-6.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.31

8016-8582 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 8016-8582 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-8582?
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What is the minimum amount of 8016-8582 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-8582
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-8582
  • 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 8016-8582 available by request