7098-1050 Screening compound: 3-[3-(dimethylamino)phenyl]-2-thioxohexahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione

7098-1050 Screening compound: 3-[3-(dimethylamino)phenyl]-2-thioxohexahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione
7098-1050 Screening compound: 3-[3-(dimethylamino)phenyl]-2-thioxohexahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 7098-1050
3-[3-(dimethylamino)phenyl]-2-thioxohexahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-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

7098-1050

Molecular Formula

C13H16N2O2S3 (C13 H16 N2 O2 S3)

Compound Name

3-[3-(dimethylamino)phenyl]-2-thioxohexahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione

IUPAC name

3-[3-(dimethylamino)phenyl]-2-sulfanylidene-hexahydro-5lambda6-thieno[34-d][13]thiazole-55-dione

SMILES

CN(C)c1cccc(N(C(CS(C2)(=O)=O)C2S2)C2=S)c1

InChI

InChI=1S/C13H16N2O2S3/c1-14(2)9-4-3-5-10(6-9)15-11-7-20(16,17)8-12(11)19-13(15)18/h3-6,11-12H,7-8H2,1-2H3

InChI Key

BZUKHUMTXMZIDM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03037961

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

328.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.999

Distribution Coefficient, logD

1.996

Water Solubility, LogSw

-2.56

Polar Surface Area

33.834

Acid Dissociation Constant (pKa)

19.62

Base Dissociation Constant (pKb)

8.93

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

46.20

7098-1050 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Kinases

References: we are preparing a list of scientific research reports with 7098-1050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7098-1050?
Check Price and Availability of 7098-1050, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 7098-1050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7098-1050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7098-1050
  • 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 7098-1050 available by request