K018-0057 Screening compound: 3-[(E)-[(6-bromo-2H-1,3-benzodioxol-5-yl)methylidene]amino]-5-(4-chlorophenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

K018-0057 Screening compound: 3-[(E)-[(6-bromo-2H-1,3-benzodioxol-5-yl)methylidene]amino]-5-(4-chlorophenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
K018-0057 Screening compound: 3-[(E)-[(6-bromo-2H-1,3-benzodioxol-5-yl)methylidene]amino]-5-(4-chlorophenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K018-0057
3-[(E)-[(6-bromo-2H-1,3-benzodioxol-5-yl)methylidene]amino]-5-(4-chlorophenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

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

K018-0057

Molecular Formula

C20H11BrClN3O3S (C20 H11 BrClN3 O3 S)

Compound Name

3-[(E)-[(6-bromo-2H-1,3-benzodioxol-5-yl)methylidene]amino]-5-(4-chlorophenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

IUPAC name

3-[(E)-[(6-bromo-2H-13-benzodioxol-5-yl)methylidene]amino]-5-(4-chlorophenyl)-3H4H-thieno[23-d]pyrimidin-4-one

SMILES

O=C(c1c(N=C2)scc1-c(cc1)ccc1Cl)N2/N=C/c(cc1OCOc1c1)c1Br

InChI

InChI=1S/C20H11BrClN3O3S/c21-15-6-17-16(27-10-28-17)5-12(15)7-24-25-9-23-19-18(20(25)26)14(8-29-19)11-1-3-13(22)4-2-11/h1-9H,10H2

InChI Key

DLFMRQRHIGWHLA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01248339

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.75

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.023

Distribution Coefficient, logD

5.010

Water Solubility, LogSw

-5.44

Polar Surface Area

52.960

Acid Dissociation Constant (pKa)

37.69

Base Dissociation Constant (pKb)

5.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.00

K018-0057 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
  • Agro

References: we are preparing a list of scientific research reports with K018-0057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K018-0057?
Check Price and Availability of K018-0057, 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 K018-0057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K018-0057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K018-0057
  • 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 K018-0057 available by request