8016-8840 Screening compound: 2-[4-(4-methoxyphenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

8016-8840 Screening compound: 2-[4-(4-methoxyphenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
8016-8840 Screening compound: 2-[4-(4-methoxyphenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-8840
2-[4-(4-methoxyphenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-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

8016-8840

Molecular Formula

C25H24N2O3S (C25 H24 N2 O3 S)

Compound Name

2-[4-(4-methoxyphenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

IUPAC name

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

SMILES

COc1ccc(C(C2)C(C(CCC3)=O)=C3N(c(sc3c4CCCC3)c4C#N)C2=O)cc1

InChI

InChI=1S/C25H24N2O3S/c1-30-16-11-9-15(10-12-16)18-13-23(29)27(20-6-4-7-21(28)24(18)20)25-19(14-26)17-5-2-3-8-22(17)31-25/h9-12,18H,2-8,13H2,1H3/t18-/m1/s1

InChI Key

YHTBTTRBHANPDE-GOSISDBHSA-N

MDL Number (MFCD)

MFCD05859982

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.031

Distribution Coefficient, logD

4.031

Water Solubility, LogSw

-4.47

Polar Surface Area

54.176

Acid Dissociation Constant (pKa)

18.70

Base Dissociation Constant (pKb)

-5.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

8016-8840 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8016-8840 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-8840?
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What is the minimum amount of 8016-8840 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-8840
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-8840
  • 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 8016-8840 available by request