Y500-9731 Screening compound: N-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]-N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea

Y500-9731 Screening compound: N-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]-N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea
Y500-9731 Screening compound: N-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]-N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound Y500-9731
N-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]-N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea

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

Y500-9731

Molecular Formula

C16H16ClN5OS2 (C16 H16 ClN5 OS2)

Compound Name

N-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]-N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea

IUPAC name

1-(4-chloro-1-ethyl-1H-pyrazole-5-carbonyl)-3-(3-cyano-4567-tetrahydro-1-benzothiophen-2-yl)thiourea

SMILES

CCn1ncc(Cl)c1C(NC(Nc(sc1c2CCCC1)c2C#N)=S)=O

InChI

InChI=1S/C16H16ClN5OS2/c1-2-22-13(11(17)8-19-22)14(23)20-16(24)21-15-10(7-18)9-5-3-4-6-12(9)25-15/h8H,2-6H2,1H3,(H2,20,21,23,24)

InChI Key

OCBQTEZVAVEULJ-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.92

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.699

Distribution Coefficient, logD

2.591

Water Solubility, LogSw

-4.43

Polar Surface Area

62.965

Acid Dissociation Constant (pKa)

6.33

Base Dissociation Constant (pKb)

-2.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

Y500-9731 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 Y500-9731 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y500-9731?
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What is the minimum amount of Y500-9731 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y500-9731
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y500-9731
  • 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 Y500-9731 available by request