Y501-9301 Screening compound: isopropyl 2-[(2-{[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Y501-9301 Screening compound: isopropyl 2-[(2-{[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Y501-9301 Screening compound: isopropyl 2-[(2-{[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y501-9301
isopropyl 2-[(2-{[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-ethyl-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

Y501-9301

Molecular Formula

C22H27ClN6O3S2 (C22 H27 ClN6 O3 S2)

Compound Name

isopropyl 2-[(2-{[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-ethyl-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-{[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-ethyl-4H-124-triazol-3-yl]sulfanyl}acetamido)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCn1c(SCC(Nc2c(C(OC(C)C)=O)c(CCCC3)c3s2)=O)nnc1-c1nn(C)cc1Cl

InChI

InChI=1S/C22H27ClN6O3S2/c1-5-29-19(18-14(23)10-28(4)27-18)25-26-22(29)33-11-16(30)24-20-17(21(31)32-12(2)3)13-8-6-7-9-15(13)34-20/h10,12H,5-9,11H2,1-4H3,(H,24,30)

InChI Key

XBGPNXYOFRYXSS-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

523.08

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

4.078

Distribution Coefficient, logD

2.027

Water Solubility, LogSw

-4.63

Polar Surface Area

82.618

Acid Dissociation Constant (pKa)

5.35

Base Dissociation Constant (pKb)

2.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

References: we are preparing a list of scientific research reports with Y501-9301 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y501-9301?
Check Price and Availability of Y501-9301, 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 Y501-9301 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y501-9301
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y501-9301
  • 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 Y501-9301 available by request