8016-8839 Screening compound: 2-[7,7-dimethyl-4-(3-methylthiophen-2-yl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

8016-8839 Screening compound: 2-[7,7-dimethyl-4-(3-methylthiophen-2-yl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
8016-8839 Screening compound: 2-[7,7-dimethyl-4-(3-methylthiophen-2-yl)-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 8016-8839
2-[7,7-dimethyl-4-(3-methylthiophen-2-yl)-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

8016-8839

Molecular Formula

C25H26N2O2S2 (C25 H26 N2 O2 S2)

Compound Name

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

SMILES

CC(C)(C1)CC(N(c(sc2c3CCCC2)c3C#N)C(CC2c3c(C)ccs3)=O)=C2C1=O

InChI

InChI=1S/C25H26N2O2S2/c1-14-8-9-30-23(14)16-10-21(29)27(18-11-25(2,3)12-19(28)22(16)18)24-17(13-26)15-6-4-5-7-20(15)31-24/h8-9,16H,4-7,10-12H2,1-3H3/t16-/m0/s1

InChI Key

PFCBRAHRTDMEET-INIZCTEOSA-N

MDL Number (MFCD)

MFCD05859981

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.63

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

4.940

Distribution Coefficient, logD

4.940

Water Solubility, LogSw

-4.77

Polar Surface Area

47.650

Acid Dissociation Constant (pKa)

18.85

Base Dissociation Constant (pKb)

-6.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.00

8016-8839 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 8016-8839 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-8839?
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What is the minimum amount of 8016-8839 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-8839
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-8839
  • 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 8016-8839 available by request