8016-7157 Screening compound: 2-[4-(3-chlorophenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile

8016-7157 Screening compound: 2-[4-(3-chlorophenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile
8016-7157 Screening compound: 2-[4-(3-chlorophenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-7157
2-[4-(3-chlorophenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H,9H-cycloocta[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

8016-7157

Molecular Formula

C26H25ClN2O2S (C26 H25 ClN2 O2 S)

Compound Name

2-[4-(3-chlorophenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile

IUPAC name

2-[4-(3-chlorophenyl)-25-dioxo-12345678-octahydroquinolin-1-yl]-4H5H6H7H8H9H-cycloocta[b]thiophene-3-carbonitrile

SMILES

N#Cc1c(N(C(CCC2)=C(C(C3)c4cccc(Cl)c4)C2=O)C3=O)sc2c1CCCCCC2

InChI

InChI=1S/C26H25ClN2O2S/c27-17-8-5-7-16(13-17)19-14-24(31)29(21-10-6-11-22(30)25(19)21)26-20(15-28)18-9-3-1-2-4-12-23(18)32-26/h5,7-8,13,19H,1-4,6,9-12,14H2/t19-/m0/s1

InChI Key

CLKJIBKPBBCXHA-IBGZPJMESA-N

MDL Number (MFCD)

MFCD05858588

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.02

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

5.680

Distribution Coefficient, logD

5.680

Water Solubility, LogSw

-6.23

Polar Surface Area

46.963

Acid Dissociation Constant (pKa)

18.70

Base Dissociation Constant (pKb)

-5.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.30

8016-7157 in Drug Discovery

Included in Screening Libraries

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 8016-7157 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-7157?
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What is the minimum amount of 8016-7157 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-7157
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-7157
  • 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 8016-7157 available by request