D531-0661 Screening compound: 3-(cyclopropylamino)-1,1-dioxo-1H-1-benzothiophene-2-carboxamide

D531-0661 Screening compound: 3-(cyclopropylamino)-1,1-dioxo-1H-1-benzothiophene-2-carboxamide
D531-0661 Screening compound: 3-(cyclopropylamino)-1,1-dioxo-1H-1-benzothiophene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D531-0661
3-(cyclopropylamino)-1,1-dioxo-1H-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

D531-0661

Molecular Formula

C12H12N2O3S (C12 H12 N2 O3 S)

Compound Name

3-(cyclopropylamino)-1,1-dioxo-1H-1-benzothiophene-2-carboxamide

IUPAC name

3-(cyclopropylamino)-11-dioxo-1lambda6-benzothiophene-2-carboxamide

SMILES

NC(C(S(c1c2cccc1)(=O)=O)=C2NC1CC1)=O

InChI

InChI=1S/C12H12N2O3S/c13-12(15)11-10(14-7-5-6-7)8-3-1-2-4-9(8)18(11,16)17/h1-4,7,14H,5-6H2,(H2,13,15)

InChI Key

YGIHWJUEYKUTIW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14833378

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

264.3

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.164

Distribution Coefficient, logD

0.149

Water Solubility, LogSw

-2.18

Polar Surface Area

74.054

Acid Dissociation Constant (pKa)

8.87

Base Dissociation Constant (pKb)

-0.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

D531-0661 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

BRD4 Targeted Library (4534 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Fragments Library (11262 compounds)

RNA-Protein Interaction Inhibitors Library (1986 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
Targets:
  • Others

References: we are preparing a list of scientific research reports with D531-0661 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D531-0661?
Check Price and Availability of D531-0661, 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 D531-0661 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D531-0661
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D531-0661
  • 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 D531-0661 available by request