Y021-2409 Screening compound: (4,4-dimethyl-1-thioxo-1,4,8,9-tetrahydro-5H-[1,4]dioxino[2,3-g][1,2]dithiolo[3,4-c]quinolin-5-yl)(2-thienyl)methanone

Y021-2409 Screening compound: (4,4-dimethyl-1-thioxo-1,4,8,9-tetrahydro-5H-[1,4]dioxino[2,3-g][1,2]dithiolo[3,4-c]quinolin-5-yl)(2-thienyl)methanone
Y021-2409 Screening compound: (4,4-dimethyl-1-thioxo-1,4,8,9-tetrahydro-5H-[1,4]dioxino[2,3-g][1,2]dithiolo[3,4-c]quinolin-5-yl)(2-thienyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound Y021-2409
(4,4-dimethyl-1-thioxo-1,4,8,9-tetrahydro-5H-[1,4]dioxino[2,3-g][1,2]dithiolo[3,4-c]quinolin-5-yl)(2-thienyl)methanone

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

Y021-2409

Molecular Formula

C19H15NO3S4 (C19 H15 NO3 S4)

Compound Name

(4,4-dimethyl-1-thioxo-1,4,8,9-tetrahydro-5H-[1,4]dioxino[2,3-g][1,2]dithiolo[3,4-c]quinolin-5-yl)(2-thienyl)methanone

IUPAC name

1616-dimethyl-17-(thiophene-2-carbonyl)-47-dioxa-1314-dithia-17-azatetracyclo[8.7.0.0^{38}.0^{1115}]heptadeca-13(8)911(15)-tetraene-12-thione

SMILES

CC1(C)N(C(c2cccs2)=O)c(cc2OCCOc2c2)c2C2=C1SSC2=S

InChI

InChI=1S/C19H15NO3S4/c1-19(2)16-15(18(24)27-26-16)10-8-12-13(23-6-5-22-12)9-11(10)20(19)17(21)14-4-3-7-25-14/h3-4,7-9H,5-6H2,1-2H3

InChI Key

CZSXBMRZEHGHBQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD30713373

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.544

Distribution Coefficient, logD

3.544

Water Solubility, LogSw

-3.79

Polar Surface Area

31.276

Acid Dissociation Constant (pKa)

29.97

Base Dissociation Constant (pKb)

-3.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.32

Y021-2409 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 Y021-2409 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of Y021-2409 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y021-2409
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y021-2409
  • 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 Y021-2409 available by request