Y021-0256 Screening compound: 5-(4-tert-butylbenzoyl)-4,4,6-trimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione

Y021-0256 Screening compound: 5-(4-tert-butylbenzoyl)-4,4,6-trimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione
Y021-0256 Screening compound: 5-(4-tert-butylbenzoyl)-4,4,6-trimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound Y021-0256
5-(4-tert-butylbenzoyl)-4,4,6-trimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione

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

Y021-0256

Molecular Formula

C24H25NOS3 (C24 H25 NOS3)

Compound Name

5-(4-tert-butylbenzoyl)-4,4,6-trimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione

IUPAC name

5-(4-tert-butylbenzoyl)-446-trimethyl-1H4H5H-[12]dithiolo[34-c]quinoline-1-thione

SMILES

CC(C)(C)c(cc1)ccc1C(N(C1(C)C)c(c(C)ccc2)c2C2=C1SSC2=S)=O

InChI

InChI=1S/C24H25NOS3/c1-14-8-7-9-17-18-20(28-29-22(18)27)24(5,6)25(19(14)17)21(26)15-10-12-16(13-11-15)23(2,3)4/h7-13H,1-6H3

InChI Key

XVBOUAMHXMDEQD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01087490

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.67

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

6.623

Distribution Coefficient, logD

6.623

Water Solubility, LogSw

-5.71

Polar Surface Area

15.592

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

-5.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

Y021-0256 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y021-0256 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y021-0256?
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What is the minimum amount of Y021-0256 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y021-0256
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y021-0256
  • 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 Y021-0256 available by request