Y501-9066 Screening compound: isopropyl 2-[(2-{[4-benzyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Y501-9066 Screening compound: isopropyl 2-[(2-{[4-benzyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Chemical Structure Depiction of ChemDiv screening compound Y501-9066
isopropyl 2-[(2-{[4-benzyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-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

Y501-9066

Molecular Formula

C28H31ClN6O3S2 (C28 H31 ClN6 O3 S2)

Compound Name

isopropyl 2-[(2-{[4-benzyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

propan-2-yl 2-(2-{[4-benzyl-5-(4-chloro-13-dimethyl-1H-pyrazol-5-yl)-4H-124-triazol-3-yl]sulfanyl}acetamido)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CC(C)OC(c1c(NC(CSc2nnc(-c(n(C)nc3C)c3Cl)n2Cc2ccccc2)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C28H31ClN6O3S2/c1-16(2)38-27(37)22-19-12-8-9-13-20(19)40-26(22)30-21(36)15-39-28-32-31-25(24-23(29)17(3)33-34(24)4)35(28)14-18-10-6-5-7-11-18/h5-7,10-11,16H,8-9,12-15H2,1-4H3,(H,30,36)

InChI Key

LYUITSYUVLKGAC-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

599.18

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.362

Distribution Coefficient, logD

3.311

Water Solubility, LogSw

-5.90

Polar Surface Area

81.135

Acid Dissociation Constant (pKa)

5.35

Base Dissociation Constant (pKb)

1.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.29

Y501-9066 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 Y501-9066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y501-9066?
Check Price and Availability of Y501-9066, 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 Y501-9066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y501-9066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y501-9066
  • 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 Y501-9066 available by request