6049-1391 Screening compound: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide

6049-1391 Screening compound: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide
6049-1391 Screening compound: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6049-1391
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-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

6049-1391

Molecular Formula

C24H20N2O2S (C24 H20 N2 O2 S)

Compound Name

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide

IUPAC name

N-(3-cyano-6-methyl-4567-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide

SMILES

CC(CC1)Cc2c1c(C#N)c(NC(C1c(cccc3)c3Oc3c1cccc3)=O)s2

InChI

InChI=1S/C24H20N2O2S/c1-14-10-11-15-18(13-25)24(29-21(15)12-14)26-23(27)22-16-6-2-4-8-19(16)28-20-9-5-3-7-17(20)22/h2-9,14,22H,10-12H2,1H3,(H,26,27)/t14-/m1/s1

InChI Key

ZQEGXIQUPJBFEO-CQSZACIVSA-N

MDL Number (MFCD)

MFCD01357276

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.332

Distribution Coefficient, logD

-1.139

Water Solubility, LogSw

-5.42

Polar Surface Area

46.914

Acid Dissociation Constant (pKa)

0.93

Base Dissociation Constant (pKb)

-3.81

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

6049-1391 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 6049-1391 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6049-1391?
Check Price and Availability of 6049-1391, 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 6049-1391 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6049-1391
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6049-1391
  • 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 6049-1391 available by request