Y020-5982 Screening compound: 1-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolan-5-yliden)-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-8(2H)-yl 2-methylbenzoate

Y020-5982 Screening compound: 1-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolan-5-yliden)-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-8(2H)-yl 2-methylbenzoate
Y020-5982 Screening compound: 1-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolan-5-yliden)-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-8(2H)-yl 2-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y020-5982
1-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolan-5-yliden)-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-8(2H)-yl 2-methylbenzoate

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

Y020-5982

Molecular Formula

C27H24N2O4S2 (C27 H24 N2 O4 S2)

Compound Name

1-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolan-5-yliden)-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-8(2H)-yl 2-methylbenzoate

IUPAC name

3-[(5Z)-3-ethyl-4-oxo-2-sulfanylidene-13-thiazolidin-5-ylidene]-91111-trimethyl-2-oxo-1-azatricyclo[6.3.1.0^{412}]dodeca-468(12)9-tetraen-6-yl 2-methylbenzoate

SMILES

CCN(C(/C(/S1)=C(\c2c3N4C(C)(C)C=C(C)c3cc(OC(c3c(C)cccc3)=O)c2)/C4=O)=O)C1=S

InChI

InChI=1S/C27H24N2O4S2/c1-6-28-24(31)22(35-26(28)34)20-19-12-16(33-25(32)17-10-8-7-9-14(17)2)11-18-15(3)13-27(4,5)29(21(18)19)23(20)30/h7-13H,6H2,1-5H3

InChI Key

JXKHRXYHLOXGFX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03871985

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.63

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.478

Distribution Coefficient, logD

5.478

Water Solubility, LogSw

-5.42

Polar Surface Area

53.271

Acid Dissociation Constant (pKa)

27.26

Base Dissociation Constant (pKb)

-2.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

Y020-5982 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y020-5982 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y020-5982?
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What is the minimum amount of Y020-5982 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y020-5982
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y020-5982
  • 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 Y020-5982 available by request