6451-0736 Screening compound: 1-oxo-N-[3-(trifluoromethyl)phenyl]-1H-isothiochromene-3-carboxamide

6451-0736 Screening compound: 1-oxo-N-[3-(trifluoromethyl)phenyl]-1H-isothiochromene-3-carboxamide
6451-0736 Screening compound: 1-oxo-N-[3-(trifluoromethyl)phenyl]-1H-isothiochromene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6451-0736
1-oxo-N-[3-(trifluoromethyl)phenyl]-1H-isothiochromene-3-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

6451-0736

Molecular Formula

C17H10F3NO2S (C17 H10 F3 NO2 S)

Compound Name

1-oxo-N-[3-(trifluoromethyl)phenyl]-1H-isothiochromene-3-carboxamide

IUPAC name

1-oxo-N-[3-(trifluoromethyl)phenyl]-1H-isothiochromene-3-carboxamide

SMILES

O=C(C(S1)=Cc(cccc2)c2C1=O)Nc1cc(C(F)(F)F)ccc1

InChI

InChI=1S/C17H10F3NO2S/c18-17(19,20)11-5-3-6-12(9-11)21-15(22)14-8-10-4-1-2-7-13(10)16(23)24-14/h1-9H,(H,21,22)

InChI Key

SJGDJSGBQONOOP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04065477

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

349.33

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.650

Distribution Coefficient, logD

4.648

Water Solubility, LogSw

-4.81

Polar Surface Area

36.323

Acid Dissociation Constant (pKa)

9.64

Base Dissociation Constant (pKb)

-1.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.90

6451-0736 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 6451-0736 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6451-0736?
Check Price and Availability of 6451-0736, 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 6451-0736 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6451-0736
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6451-0736
  • 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 6451-0736 available by request