5067-3077 Screening compound: 2-{2-[4-(2-thienylcarbonyl)piperazino]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione

5067-3077 Screening compound: 2-{2-[4-(2-thienylcarbonyl)piperazino]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
5067-3077 Screening compound: 2-{2-[4-(2-thienylcarbonyl)piperazino]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5067-3077
2-{2-[4-(2-thienylcarbonyl)piperazino]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-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

5067-3077

Molecular Formula

C23H21N3O3S (C23 H21 N3 O3 S)

Compound Name

2-{2-[4-(2-thienylcarbonyl)piperazino]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione

IUPAC name

3-{2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}-3-azatricyclo[7.3.1.0^{513}]trideca-1(12)579(13)10-pentaene-24-dione

SMILES

O=C(c1cccs1)N1CCN(CCN(C(c2c3c4cccc3ccc2)=O)C4=O)CC1

InChI

InChI=1S/C23H21N3O3S/c27-21-17-6-1-4-16-5-2-7-18(20(16)17)22(28)26(21)14-11-24-9-12-25(13-10-24)23(29)19-8-3-15-30-19/h1-8,15H,9-14H2

InChI Key

QGGVVYBXZKYFEZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01464948

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.892

Distribution Coefficient, logD

2.892

Water Solubility, LogSw

-3.71

Polar Surface Area

50.289

Acid Dissociation Constant (pKa)

27.56

Base Dissociation Constant (pKb)

3.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

5067-3077 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 5067-3077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5067-3077?
Check Price and Availability of 5067-3077, 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 5067-3077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5067-3077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5067-3077
  • 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 5067-3077 available by request