C998-0469 Screening compound: 2-[4-ethoxy(4-vinylbenzyl)anilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione

C998-0469 Screening compound: 2-[4-ethoxy(4-vinylbenzyl)anilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione
C998-0469 Screening compound: 2-[4-ethoxy(4-vinylbenzyl)anilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C998-0469
2-[4-ethoxy(4-vinylbenzyl)anilino]-3a,4,6,6a-tetrahydro-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

C998-0469

Molecular Formula

C22H24N2O3S2 (C22 H24 N2 O3 S2)

Compound Name

2-[4-ethoxy(4-vinylbenzyl)anilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione

IUPAC name

2-{[(4-ethenylphenyl)methyl](4-ethoxyphenyl)amino}-3aH4H6H6aH-5lambda6-thieno[34-d][13]thiazole-55-dione

SMILES

CCOc(cc1)ccc1N(Cc1ccc(C=C)cc1)C1=NC(CS(C2)(=O)=O)C2S1

InChI

InChI=1S/C22H24N2O3S2/c1-3-16-5-7-17(8-6-16)13-24(18-9-11-19(12-10-18)27-4-2)22-23-20-14-29(25,26)15-21(20)28-22/h3,5-12,20-21H,1,4,13-15H2,2H3

InChI Key

DFYLFUSEHAYKIH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14809545

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.425

Distribution Coefficient, logD

4.425

Water Solubility, LogSw

-4.17

Polar Surface Area

47.139

Acid Dissociation Constant (pKa)

20.41

Base Dissociation Constant (pKb)

3.26

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.82

C998-0469 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C998-0469 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C998-0469?
Check Price and Availability of C998-0469, 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 C998-0469 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C998-0469
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C998-0469
  • 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 C998-0469 available by request