D491-8243 Screening compound: 3,6-dichloro-N-[2-(5-methylfuran-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide

D491-8243 Screening compound: 3,6-dichloro-N-[2-(5-methylfuran-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
D491-8243 Screening compound: 3,6-dichloro-N-[2-(5-methylfuran-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D491-8243
3,6-dichloro-N-[2-(5-methylfuran-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-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

D491-8243

Molecular Formula

C22H24Cl2N2O2S (C22 H24 Cl2 N2 O2 S)

Compound Name

3,6-dichloro-N-[2-(5-methylfuran-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide

IUPAC name

36-dichloro-N-[2-(5-methylfuran-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide

SMILES

CC(CC1)CCN1C(CNC(c(sc1c2ccc(Cl)c1)c2Cl)=O)c1ccc(C)o1

InChI

InChI=1S/C22H24Cl2N2O2S/c1-13-7-9-26(10-8-13)17(18-6-3-14(2)28-18)12-25-22(27)21-20(24)16-5-4-15(23)11-19(16)29-21/h3-6,11,13,17H,7-10,12H2,1-2H3,(H,25,27)/t17-/m0/s1

InChI Key

VUBHCIBBYPRBIL-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD14832739

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

451.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.124

Distribution Coefficient, logD

5.488

Water Solubility, LogSw

-6.32

Polar Surface Area

36.480

Acid Dissociation Constant (pKa)

11.65

Base Dissociation Constant (pKb)

7.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

D491-8243 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 D491-8243 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D491-8243?
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What is the minimum amount of D491-8243 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D491-8243
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D491-8243
  • 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 D491-8243 available by request