8015-7096 Screening compound: 7,7-dimethyl-1-[5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-(thiophen-3-yl)-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione

8015-7096 Screening compound: 7,7-dimethyl-1-[5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-(thiophen-3-yl)-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione
8015-7096 Screening compound: 7,7-dimethyl-1-[5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-(thiophen-3-yl)-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-7096
7,7-dimethyl-1-[5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-(thiophen-3-yl)-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione

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

8015-7096

Molecular Formula

C20H21N3O2S3 (C20 H21 N3 O2 S3)

Compound Name

7,7-dimethyl-1-[5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-(thiophen-3-yl)-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione

IUPAC name

77-dimethyl-1-[5-(prop-2-en-1-ylsulfanyl)-134-thiadiazol-2-yl]-4-(thiophen-3-yl)-12345678-octahydroquinoline-25-dione

SMILES

CC(C)(C1)CC(N(c2nnc(SCC=C)s2)C(CC2c3cscc3)=O)=C2C1=O

InChI

InChI=1S/C20H21N3O2S3/c1-4-6-27-19-22-21-18(28-19)23-14-9-20(2,3)10-15(24)17(14)13(8-16(23)25)12-5-7-26-11-12/h4-5,7,11,13H,1,6,8-10H2,2-3H3/t13-/m1/s1

InChI Key

UFQDBJPXIVEBOS-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD05257831

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.868

Distribution Coefficient, logD

3.868

Water Solubility, LogSw

-3.99

Polar Surface Area

52.284

Acid Dissociation Constant (pKa)

18.39

Base Dissociation Constant (pKb)

-4.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

8015-7096 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8015-7096 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-7096?
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What is the minimum amount of 8015-7096 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-7096
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-7096
  • 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 8015-7096 available by request