D054-0171 Screening compound: 5-chloro-2-(methylsulfanyl)-N-(3-{[(oxolan-2-yl)methyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrimidine-4-carboxamide

D054-0171 Screening compound: 5-chloro-2-(methylsulfanyl)-N-(3-{[(oxolan-2-yl)methyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrimidine-4-carboxamide
D054-0171 Screening compound: 5-chloro-2-(methylsulfanyl)-N-(3-{[(oxolan-2-yl)methyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrimidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D054-0171
5-chloro-2-(methylsulfanyl)-N-(3-{[(oxolan-2-yl)methyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrimidine-4-carboxamide

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

D054-0171

Molecular Formula

C20H23ClN4O3S2 (C20 H23 ClN4 O3 S2)

Compound Name

5-chloro-2-(methylsulfanyl)-N-(3-{[(oxolan-2-yl)methyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrimidine-4-carboxamide

IUPAC name

5-chloro-2-(methylsulfanyl)-N-(3-{[(oxolan-2-yl)methyl]carbamoyl}-4567-tetrahydro-1-benzothiophen-2-yl)pyrimidine-4-carboxamide

SMILES

CSc(nc1)nc(C(Nc2c(C(NCC3OCCC3)=O)c(CCCC3)c3s2)=O)c1Cl

InChI

InChI=1S/C20H23ClN4O3S2/c1-29-20-23-10-13(21)16(24-20)18(27)25-19-15(12-6-2-3-7-14(12)30-19)17(26)22-9-11-5-4-8-28-11/h10-11H,2-9H2,1H3,(H,22,26)(H,25,27)/t11-/m1/s1

InChI Key

ZQYVRHSNGXPFMP-LLVKDONJSA-N

MDL Number (MFCD)

MFCD06646056

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.01

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.450

Distribution Coefficient, logD

0.136

Water Solubility, LogSw

-4.07

Polar Surface Area

74.698

Acid Dissociation Constant (pKa)

4.09

Base Dissociation Constant (pKb)

-2.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

D054-0171 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

Purinergic Library (3321 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D054-0171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D054-0171?
Check Price and Availability of D054-0171, 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 D054-0171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D054-0171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D054-0171
  • 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 D054-0171 available by request