8016-7787 Screening compound: 2-[4-(4-ethoxyphenyl)-7,7-dimethyl-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile

8016-7787 Screening compound: 2-[4-(4-ethoxyphenyl)-7,7-dimethyl-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile
8016-7787 Screening compound: 2-[4-(4-ethoxyphenyl)-7,7-dimethyl-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 8016-7787
2-[4-(4-ethoxyphenyl)-7,7-dimethyl-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

8016-7787

Molecular Formula

C29H32N2O3S (C29 H32 N2 O3 S)

Compound Name

2-[4-(4-ethoxyphenyl)-7,7-dimethyl-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-(4-ethoxyphenyl)-77-dimethyl-25-dioxo-12345678-octahydroquinolin-1-yl]-4H5H6H7H8H-cyclohepta[b]thiophene-3-carbonitrile

SMILES

CCOc1ccc(C(C2)C(C(CC(C)(C)C3)=O)=C3N(c(sc3c4CCCCC3)c4C#N)C2=O)cc1

InChI

InChI=1S/C29H32N2O3S/c1-4-34-19-12-10-18(11-13-19)21-14-26(33)31(23-15-29(2,3)16-24(32)27(21)23)28-22(17-30)20-8-6-5-7-9-25(20)35-28/h10-13,21H,4-9,14-16H2,1-3H3/t21-/m1/s1

InChI Key

SUMNOOKCCXRZAI-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD05859146

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.65

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.539

Distribution Coefficient, logD

5.539

Water Solubility, LogSw

-5.29

Polar Surface Area

54.086

Acid Dissociation Constant (pKa)

18.70

Base Dissociation Constant (pKb)

-5.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.30

8016-7787 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 8016-7787 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-7787?
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What is the minimum amount of 8016-7787 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-7787
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-7787
  • 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 8016-7787 available by request