Y508-5440 Screening compound: 2-({[4-hydroxy-1-(3-methylphenyl)-2,6-dioxo-1,6-dihydro-5(2H)-pyrimidinyliden]methyl}amino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl cyanide

Y508-5440 Screening compound: 2-({[4-hydroxy-1-(3-methylphenyl)-2,6-dioxo-1,6-dihydro-5(2H)-pyrimidinyliden]methyl}amino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl cyanide
Y508-5440 Screening compound: 2-({[4-hydroxy-1-(3-methylphenyl)-2,6-dioxo-1,6-dihydro-5(2H)-pyrimidinyliden]methyl}amino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y508-5440
2-({[4-hydroxy-1-(3-methylphenyl)-2,6-dioxo-1,6-dihydro-5(2H)-pyrimidinyliden]methyl}amino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl cyanide

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

Y508-5440

Molecular Formula

C21H18N4O3S (C21 H18 N4 O3 S)

Compound Name

2-({[4-hydroxy-1-(3-methylphenyl)-2,6-dioxo-1,6-dihydro-5(2H)-pyrimidinyliden]methyl}amino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl cyanide

IUPAC name

n/a

SMILES

Cc1cccc(N(C(/C(/C(O)=N2)=C\Nc(sc3c4CCCC3)c4C#N)=O)C2=O)c1

InChI

InChI=1S/C21H18N4O3S/c1-12-5-4-6-13(9-12)25-20(27)16(18(26)24-21(25)28)11-23-19-15(10-22)14-7-2-3-8-17(14)29-19/h4-6,9,11,23H,2-3,7-8H2,1H3,(H,24,26,28)

InChI Key

SVKJXQICIMWACL-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.818

Distribution Coefficient, logD

-3.973

Water Solubility, LogSw

-3.23

Polar Surface Area

81.172

Acid Dissociation Constant (pKa)

0.56

Base Dissociation Constant (pKb)

2.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

References: we are preparing a list of scientific research reports with Y508-5440 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y508-5440?
Check Price and Availability of Y508-5440, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of Y508-5440 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y508-5440
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y508-5440
  • 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 Y508-5440 available by request