8016-7999 Screening compound: 2-[4-(2,5-dimethoxyphenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile

8016-7999 Screening compound: 2-[4-(2,5-dimethoxyphenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile
8016-7999 Screening compound: 2-[4-(2,5-dimethoxyphenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-7999
2-[4-(2,5-dimethoxyphenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-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

8016-7999

Molecular Formula

C27H28N2O4S (C27 H28 N2 O4 S)

Compound Name

2-[4-(2,5-dimethoxyphenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile

IUPAC name

2-[4-(25-dimethoxyphenyl)-25-dioxo-12345678-octahydroquinolin-1-yl]-4H5H6H7H8H-cyclohepta[b]thiophene-3-carbonitrile

SMILES

COc(cc1)cc(C(C2)C(C(CCC3)=O)=C3N(c(sc3c4CCCCC3)c4C#N)C2=O)c1OC

InChI

InChI=1S/C27H28N2O4S/c1-32-16-11-12-23(33-2)18(13-16)19-14-25(31)29(21-8-6-9-22(30)26(19)21)27-20(15-28)17-7-4-3-5-10-24(17)34-27/h11-13,19H,3-10,14H2,1-2H3/t19-/m1/s1

InChI Key

QGSXXIXQFAMRLJ-LJQANCHMSA-N

MDL Number (MFCD)

MFCD05859296

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.798

Distribution Coefficient, logD

4.798

Water Solubility, LogSw

-4.79

Polar Surface Area

62.137

Acid Dissociation Constant (pKa)

18.70

Base Dissociation Constant (pKb)

-5.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.40

8016-7999 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8016-7999 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-7999?
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What is the minimum amount of 8016-7999 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-7999
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-7999
  • 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 8016-7999 available by request