Y502-0591 Screening compound: ethyl 2-{[2-({1-(3-methoxypropyl)-4-[(E)-1-(1-methyl-1H-pyrazol-4-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}sulfanyl)acetyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Y502-0591 Screening compound: ethyl 2-{[2-({1-(3-methoxypropyl)-4-[(E)-1-(1-methyl-1H-pyrazol-4-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}sulfanyl)acetyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Y502-0591 Screening compound: ethyl 2-{[2-({1-(3-methoxypropyl)-4-[(E)-1-(1-methyl-1H-pyrazol-4-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}sulfanyl)acetyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y502-0591
ethyl 2-{[2-({1-(3-methoxypropyl)-4-[(E)-1-(1-methyl-1H-pyrazol-4-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}sulfanyl)acetyl]amino}-6-methyl-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

Y502-0591

Molecular Formula

C26H33N5O5S2 (C26 H33 N5 O5 S2)

Compound Name

ethyl 2-{[2-({1-(3-methoxypropyl)-4-[(E)-1-(1-methyl-1H-pyrazol-4-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}sulfanyl)acetyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-(2-{[(4E)-1-(3-methoxypropyl)-4-[(1-methyl-1H-pyrazol-4-yl)methylidene]-5-oxo-45-dihydro-1H-imidazol-2-yl]sulfanyl}acetamido)-6-methyl-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSC(N(CCCOC)C2=O)=N/C2=C/c2cn(C)nc2)=O)sc2c1CCC(C)C2)=O

InChI

InChI=1S/C26H33N5O5S2/c1-5-36-25(34)22-18-8-7-16(2)11-20(18)38-23(22)29-21(32)15-37-26-28-19(12-17-13-27-30(3)14-17)24(33)31(26)9-6-10-35-4/h12-14,16H,5-11,15H2,1-4H3,(H,29,32)/t16-/m1/s1

InChI Key

LLLDKHBHWSDSPR-MRXNPFEDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

559.71

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.245

Distribution Coefficient, logD

1.414

Water Solubility, LogSw

-3.70

Polar Surface Area

92.980

Acid Dissociation Constant (pKa)

5.58

Base Dissociation Constant (pKb)

1.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

References: we are preparing a list of scientific research reports with Y502-0591 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y502-0591?
Check Price and Availability of Y502-0591, 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 Y502-0591 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y502-0591
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y502-0591
  • 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 Y502-0591 available by request