Y501-9113 Screening compound: ethyl 2-[(2-{[5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Y501-9113 Screening compound: ethyl 2-[(2-{[5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Chemical Structure Depiction of ChemDiv screening compound Y501-9113
ethyl 2-[(2-{[5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-6-ethyl-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

Y501-9113

Molecular Formula

C29H34N6O3S2 (C29 H34 N6 O3 S2)

Compound Name

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

IUPAC name

ethyl 2-(2-{[5-(13-dimethyl-1H-pyrazol-4-yl)-4-(4-methylphenyl)-4H-124-triazol-3-yl]sulfanyl}acetamido)-6-ethyl-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCC(CC1)Cc2c1c(C(OCC)=O)c(NC(CSc1nnc(-c3cn(C)nc3C)n1-c1ccc(C)cc1)=O)s2

InChI

InChI=1S/C29H34N6O3S2/c1-6-19-10-13-21-23(14-19)40-27(25(21)28(37)38-7-2)30-24(36)16-39-29-32-31-26(22-15-34(5)33-18(22)4)35(29)20-11-8-17(3)9-12-20/h8-9,11-12,15,19H,6-7,10,13-14,16H2,1-5H3,(H,30,36)/t19-/m1/s1

InChI Key

DSNCOIVDGXLGQE-LJQANCHMSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

578.76

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

5.455

Distribution Coefficient, logD

3.495

Water Solubility, LogSw

-5.31

Polar Surface Area

83.492

Acid Dissociation Constant (pKa)

5.44

Base Dissociation Constant (pKb)

1.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.38

References: we are preparing a list of scientific research reports with Y501-9113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y501-9113?
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What is the minimum amount of Y501-9113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y501-9113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y501-9113
  • 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 Y501-9113 available by request