Y501-9065 Screening compound: methyl 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

Y501-9065 Screening compound: methyl 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 Y501-9065
methyl 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

Y501-9065

Molecular Formula

C26H27ClN6O3S2 (C26 H27 ClN6 O3 S2)

Compound Name

methyl 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

methyl 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

Cc1nn(C)c(-c(n2Cc3ccccc3)nnc2SCC(Nc2c(C(OC)=O)c(CCCC3)c3s2)=O)c1Cl

InChI

InChI=1S/C26H27ClN6O3S2/c1-15-21(27)22(32(2)31-15)23-29-30-26(33(23)13-16-9-5-4-6-10-16)37-14-19(34)28-24-20(25(35)36-3)17-11-7-8-12-18(17)38-24/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,28,34)

InChI Key

PHPLYEAXVMBMKH-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

571.12

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.469

Distribution Coefficient, logD

2.418

Water Solubility, LogSw

-5.02

Polar Surface Area

81.876

Acid Dissociation Constant (pKa)

5.35

Base Dissociation Constant (pKb)

1.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.62

References: we are preparing a list of scientific research reports with Y501-9065 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y501-9065?
Check Price and Availability of Y501-9065, 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 Y501-9065 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y501-9065
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y501-9065
  • 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 Y501-9065 available by request