8010-4753 Screening compound: N-{2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl}-2-fluorobenzamide

8010-4753 Screening compound: N-{2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl}-2-fluorobenzamide
8010-4753 Screening compound: N-{2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl}-2-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8010-4753
N-{2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl}-2-fluorobenzamide

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

8010-4753

Molecular Formula

C19H14F7N3OS (C19 H14 F7 N3 OS)

Compound Name

N-{2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl}-2-fluorobenzamide

IUPAC name

N-{2-[(3-cyano-4567-tetrahydro-1-benzothiophen-2-yl)amino]-111333-hexafluoropropan-2-yl}-2-fluorobenzamide

SMILES

N#Cc1c(NC(C(F)(F)F)(C(F)(F)F)NC(c(cccc2)c2F)=O)sc2c1CCCC2

InChI

InChI=1S/C19H14F7N3OS/c20-13-7-3-1-6-11(13)15(30)28-17(18(21,22)23,19(24,25)26)29-16-12(9-27)10-5-2-4-8-14(10)31-16/h1,3,6-7,29H,2,4-5,8H2,(H,28,30)

InChI Key

MVCIHNZGBQHONN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01926303

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.39

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.254

Distribution Coefficient, logD

-0.695

Water Solubility, LogSw

-5.35

Polar Surface Area

50.298

Acid Dissociation Constant (pKa)

1.45

Base Dissociation Constant (pKb)

-6.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

8010-4753 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8010-4753 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8010-4753?
Check Price and Availability of 8010-4753, 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 8010-4753 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8010-4753
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8010-4753
  • 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 8010-4753 available by request