Y021-0261 Screening compound: (2E)-3-(4-nitrophenyl)-1-{4,4,8-trimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}prop-2-en-1-one

Y021-0261 Screening compound: (2E)-3-(4-nitrophenyl)-1-{4,4,8-trimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}prop-2-en-1-one
Y021-0261 Screening compound: (2E)-3-(4-nitrophenyl)-1-{4,4,8-trimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}prop-2-en-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound Y021-0261
(2E)-3-(4-nitrophenyl)-1-{4,4,8-trimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}prop-2-en-1-one

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

Y021-0261

Molecular Formula

C22H18N2O3S3 (C22 H18 N2 O3 S3)

Compound Name

(2E)-3-(4-nitrophenyl)-1-{4,4,8-trimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}prop-2-en-1-one

IUPAC name

(2E)-3-(4-nitrophenyl)-1-{448-trimethyl-1-sulfanylidene-1H4H5H-[12]dithiolo[34-c]quinolin-5-yl}prop-2-en-1-one

SMILES

CC1(C)N(C(/C=C/c(cc2)ccc2[N+]([O-])=O)=O)c(ccc(C)c2)c2C2=C1SSC2=S

InChI

InChI=1S/C22H18N2O3S3/c1-13-4-10-17-16(12-13)19-20(29-30-21(19)28)22(2,3)23(17)18(25)11-7-14-5-8-15(9-6-14)24(26)27/h4-12H,1-3H3

InChI Key

IGIDSTOPDBIMFT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01543019

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.59

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.368

Distribution Coefficient, logD

5.368

Water Solubility, LogSw

-5.46

Polar Surface Area

47.288

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

0.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

Y021-0261 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 Y021-0261 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y021-0261?
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What is the minimum amount of Y021-0261 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y021-0261
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y021-0261
  • 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 Y021-0261 available by request