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
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 Key
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
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)