D581-0171 Screening compound: 3-(isobutylamino)-2-(morpholinocarbonyl)-1H-1-benzothiophene-1,1-dione

D581-0171 Screening compound: 3-(isobutylamino)-2-(morpholinocarbonyl)-1H-1-benzothiophene-1,1-dione
D581-0171 Screening compound: 3-(isobutylamino)-2-(morpholinocarbonyl)-1H-1-benzothiophene-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D581-0171
3-(isobutylamino)-2-(morpholinocarbonyl)-1H-1-benzothiophene-1,1-dione

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

D581-0171

Molecular Formula

C17H22N2O4S (C17 H22 N2 O4 S)

Compound Name

3-(isobutylamino)-2-(morpholinocarbonyl)-1H-1-benzothiophene-1,1-dione

IUPAC name

3-[(2-methylpropyl)amino]-2-(morpholine-4-carbonyl)-1lambda6-benzothiophene-11-dione

SMILES

CC(C)CNC(c1c2cccc1)=C(C(N1CCOCC1)=O)S2(=O)=O

InChI

InChI=1S/C17H22N2O4S/c1-12(2)11-18-15-13-5-3-4-6-14(13)24(21,22)16(15)17(20)19-7-9-23-10-8-19/h3-6,12,18H,7-11H2,1-2H3

InChI Key

YMSSPENGWDHGIX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14833839

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.239

Distribution Coefficient, logD

1.238

Water Solubility, LogSw

-2.37

Polar Surface Area

64.767

Acid Dissociation Constant (pKa)

10.07

Base Dissociation Constant (pKb)

-1.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.10

D581-0171 in Drug Discovery

Included in Screening Libraries

PI3K-Targeted Library (17255 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D581-0171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D581-0171?
Check Price and Availability of D581-0171, 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 D581-0171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D581-0171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D581-0171
  • 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 D581-0171 available by request