T408-2039 Screening compound: N-[(2,5-difluorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

T408-2039 Screening compound: N-[(2,5-difluorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
T408-2039 Screening compound: N-[(2,5-difluorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound T408-2039
N-[(2,5-difluorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-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

T408-2039

Molecular Formula

C21H22F2N2O2S (C21 H22 F2 N2 O2 S)

Compound Name

N-[(2,5-difluorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

IUPAC name

N-[(25-difluorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4567-tetrahydro-1-benzothiophene-5-carboxamide

SMILES

O=C(C(CC1)Cc2c1sc(C(N1CCCC1)=O)c2)NCc(cc(cc1)F)c1F

InChI

InChI=1S/C21H22F2N2O2S/c22-16-4-5-17(23)15(10-16)12-24-20(26)13-3-6-18-14(9-13)11-19(28-18)21(27)25-7-1-2-8-25/h4-5,10-11,13H,1-3,6-9,12H2,(H,24,26)/t13-/m1/s1

InChI Key

NYMSWVAABGJRDX-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD27620403

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.48

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.995

Distribution Coefficient, logD

3.995

Water Solubility, LogSw

-4.08

Polar Surface Area

42.605

Acid Dissociation Constant (pKa)

11.81

Base Dissociation Constant (pKb)

-2.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

T408-2039 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with T408-2039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T408-2039?
Check Price and Availability of T408-2039, 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 T408-2039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T408-2039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T408-2039
  • 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 T408-2039 available by request