Y509-0458 Screening compound: methyl 2-{[(2,2-dibromo-1-methylcyclopropyl)carbonyl]amino}-6-(tert-pentyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Y509-0458 Screening compound: methyl 2-{[(2,2-dibromo-1-methylcyclopropyl)carbonyl]amino}-6-(tert-pentyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Y509-0458 Screening compound: methyl 2-{[(2,2-dibromo-1-methylcyclopropyl)carbonyl]amino}-6-(tert-pentyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y509-0458
methyl 2-{[(2,2-dibromo-1-methylcyclopropyl)carbonyl]amino}-6-(tert-pentyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

Y509-0458

Molecular Formula

C20H27Br2NO3S (C20 H27 Br2 NO3 S)

Compound Name

methyl 2-{[(2,2-dibromo-1-methylcyclopropyl)carbonyl]amino}-6-(tert-pentyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

n/a

SMILES

CCC(C)(C)C(CC1)Cc2c1c(C(OC)=O)c(NC(C(C)(C1)C1(Br)Br)=O)s2

InChI

InChI=1S/C20H27Br2NO3S/c1-6-18(2,3)11-7-8-12-13(9-11)27-15(14(12)16(24)26-5)23-17(25)19(4)10-20(19,21)22/h11H,6-10H2,1-5H3,(H,23,25)

InChI Key

JNIFMSPZNZZDDX-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.31

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.818

Distribution Coefficient, logD

3.441

Water Solubility, LogSw

-5.47

Polar Surface Area

44.742

Acid Dissociation Constant (pKa)

5.02

Base Dissociation Constant (pKb)

-3.58

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

70.00

References: we are preparing a list of scientific research reports with Y509-0458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y509-0458?
Check Price and Availability of Y509-0458, 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 Y509-0458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y509-0458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y509-0458
  • 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 Y509-0458 available by request