3405-0117 Screening compound: 2-methoxy-5-(morpholine-4-carbothioyl)phenyl 4-methoxybenzoate

3405-0117 Screening compound: 2-methoxy-5-(morpholine-4-carbothioyl)phenyl 4-methoxybenzoate
3405-0117 Screening compound: 2-methoxy-5-(morpholine-4-carbothioyl)phenyl 4-methoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3405-0117
2-methoxy-5-(morpholine-4-carbothioyl)phenyl 4-methoxybenzoate

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

3405-0117

Molecular Formula

C20H21NO5S (C20 H21 NO5 S)

Compound Name

2-methoxy-5-(morpholine-4-carbothioyl)phenyl 4-methoxybenzoate

IUPAC name

2-methoxy-5-(morpholine-4-carbothioyl)phenyl 4-methoxybenzoate

SMILES

COc(cc1)ccc1C(Oc(cc(cc1)C(N2CCOCC2)=S)c1OC)=O

InChI

InChI=1S/C20H21NO5S/c1-23-16-6-3-14(4-7-16)20(22)26-18-13-15(5-8-17(18)24-2)19(27)21-9-11-25-12-10-21/h3-8,13H,9-12H2,1-2H3

InChI Key

IMSKORWWBYXWKG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01062413

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.460

Distribution Coefficient, logD

3.460

Water Solubility, LogSw

-3.81

Polar Surface Area

45.734

Acid Dissociation Constant (pKa)

28.94

Base Dissociation Constant (pKb)

-2.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

3405-0117 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 3405-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3405-0117?
Check Price and Availability of 3405-0117, 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 3405-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3405-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3405-0117
  • 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 3405-0117 available by request