Y500-9704 Screening compound: ethyl 2-[({[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Y500-9704 Screening compound: ethyl 2-[({[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Y500-9704 Screening compound: ethyl 2-[({[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y500-9704
ethyl 2-[({[(1-ethyl-1H-pyrazol-4-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

Y500-9704

Molecular Formula

C18H22N4O3S2 (C18 H22 N4 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

CCn1ncc(C(NC(Nc2c(C(OCC)=O)c(CCCC3)c3s2)=S)=O)c1

InChI

InChI=1S/C18H22N4O3S2/c1-3-22-10-11(9-19-22)15(23)20-18(26)21-16-14(17(24)25-4-2)12-7-5-6-8-13(12)27-16/h9-10H,3-8H2,1-2H3,(H2,20,21,23,26)

InChI Key

KUNQUFKKTSAHGT-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.53

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

3.265

Distribution Coefficient, logD

1.342

Water Solubility, LogSw

-3.52

Polar Surface Area

68.210

Acid Dissociation Constant (pKa)

5.48

Base Dissociation Constant (pKb)

-0.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.44

Y500-9704 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 Y500-9704 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y500-9704?
Check Price and Availability of Y500-9704, 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 Y500-9704 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y500-9704
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y500-9704
  • 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 Y500-9704 available by request