Y020-5001 Screening compound: 4,5-dimethyl 2-{1-[(2E)-but-2-enoyl]-6-methoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene}-2H-1,3-dithiole-4,5-dicarboxylate

Y020-5001 Screening compound: 4,5-dimethyl 2-{1-[(2E)-but-2-enoyl]-6-methoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene}-2H-1,3-dithiole-4,5-dicarboxylate
Y020-5001 Screening compound: 4,5-dimethyl 2-{1-[(2E)-but-2-enoyl]-6-methoxy-2,2-dimethyl-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 Y020-5001
4,5-dimethyl 2-{1-[(2E)-but-2-enoyl]-6-methoxy-2,2-dimethyl-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

Y020-5001

Molecular Formula

C23H23NO6S3 (C23 H23 NO6 S3)

Compound Name

4,5-dimethyl 2-{1-[(2E)-but-2-enoyl]-6-methoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene}-2H-1,3-dithiole-4,5-dicarboxylate

IUPAC name

45-dimethyl 2-{1-[(2E)-but-2-enoyl]-6-methoxy-22-dimethyl-3-sulfanylidene-1234-tetrahydroquinolin-4-ylidene}-2H-13-dithiole-45-dicarboxylate

SMILES

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

InChI

InChI=1S/C23H23NO6S3/c1-7-8-15(25)24-14-10-9-12(28-4)11-13(14)16(19(31)23(24,2)3)22-32-17(20(26)29-5)18(33-22)21(27)30-6/h7-11H,1-6H3

InChI Key

VHYIRJKTAOFMQU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01565248

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

505.64

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.755

Distribution Coefficient, logD

4.755

Water Solubility, LogSw

-4.65

Polar Surface Area

64.070

Acid Dissociation Constant (pKa)

30.05

Base Dissociation Constant (pKb)

0.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

Y020-5001 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y020-5001 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of Y020-5001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y020-5001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y020-5001
  • 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 Y020-5001 available by request