Y020-9957 Screening compound: 4,5-dimethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate

Y020-9957 Screening compound: 4,5-dimethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
Y020-9957 Screening compound: 4,5-dimethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y020-9957
4,5-dimethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate

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

Y020-9957

Molecular Formula

C26H22FNO5S3 (C26 H22 FNO5 S3)

Compound Name

4,5-dimethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate

IUPAC name

45-dimethyl 2-[1-(3-fluorobenzoyl)-226-trimethyl-3-sulfanylidene-1234-tetrahydroquinolin-4-ylidene]-2H-13-dithiole-45-dicarboxylate

SMILES

CC(C)(C1=S)N(C(c2cc(F)ccc2)=O)c(ccc(C)c2)c2C1=C1SC(C(OC)=O)=C(C(OC)=O)S1

InChI

InChI=1S/C26H22FNO5S3/c1-13-9-10-17-16(11-13)18(25-35-19(23(30)32-4)20(36-25)24(31)33-5)21(34)26(2,3)28(17)22(29)14-7-6-8-15(27)12-14/h6-12H,1-5H3

InChI Key

SSSIYEBKLZHTMT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00630840

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

543.66

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.719

Distribution Coefficient, logD

5.719

Water Solubility, LogSw

-5.57

Polar Surface Area

56.782

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

-5.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

Y020-9957 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with Y020-9957 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y020-9957?
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What is the minimum amount of Y020-9957 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y020-9957
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y020-9957
  • 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 Y020-9957 available by request