Y501-1389 Screening compound: ethyl 2-[({[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Y501-1389 Screening compound: ethyl 2-[({[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Y501-1389 Screening compound: ethyl 2-[({[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y501-1389
ethyl 2-[({[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}carbothioyl)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

Y501-1389

Molecular Formula

C18H21BrN4O3S2 (C18 H21 BrN4 O3 S2)

Compound Name

ethyl 2-[({[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-({[(4-bromo-1-ethyl-1H-pyrazol-3-yl)formamido]methanethioyl}amino)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCn1nc(C(NC(Nc2c(C(OCC)=O)c(CCCC3)c3s2)=S)=O)c(Br)c1

InChI

InChI=1S/C18H21BrN4O3S2/c1-3-23-9-11(19)14(22-23)15(24)20-18(27)21-16-13(17(25)26-4-2)10-7-5-6-8-12(10)28-16/h9H,3-8H2,1-2H3,(H2,20,21,24,27)

InChI Key

PUQCPDAIOOQJBS-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.093

Distribution Coefficient, logD

0.909

Water Solubility, LogSw

-4.12

Polar Surface Area

68.757

Acid Dissociation Constant (pKa)

4.22

Base Dissociation Constant (pKb)

-2.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.44

Y501-1389 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 Y501-1389 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y501-1389?
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What is the minimum amount of Y501-1389 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y501-1389
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y501-1389
  • 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 Y501-1389 available by request