7591-0733 Screening compound: 2-{[4-oxo-2-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-5-yl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

7591-0733 Screening compound: 2-{[4-oxo-2-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-5-yl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
7591-0733 Screening compound: 2-{[4-oxo-2-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-5-yl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0733
2-{[4-oxo-2-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-5-yl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

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

7591-0733

Molecular Formula

C19H15F3N4OS (C19 H15 F3 N4 OS)

Compound Name

2-{[4-oxo-2-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-5-yl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

IUPAC name

2-{[4-oxo-2-phenyl-5-(trifluoromethyl)-45-dihydro-1H-imidazol-5-yl]amino}-4567-tetrahydro-1-benzothiophene-3-carbonitrile

SMILES

N#Cc1c(NC2(C(F)(F)F)NC(c3ccccc3)=NC2=O)sc2c1CCCC2

InChI

InChI=1S/C19H15F3N4OS/c20-19(21,22)18(17(27)24-15(25-18)11-6-2-1-3-7-11)26-16-13(10-23)12-8-4-5-9-14(12)28-16/h1-3,6-7,26H,4-5,8-9H2,(H,24,25,27)/t18-/m0/s1

InChI Key

YSDLCEIQVOVXLW-SFHVURJKSA-N

MDL Number (MFCD)

MFCD14712842

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.018

Distribution Coefficient, logD

1.540

Water Solubility, LogSw

-4.38

Polar Surface Area

62.800

Acid Dissociation Constant (pKa)

4.92

Base Dissociation Constant (pKb)

4.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

7591-0733 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 7591-0733 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0733?
Check Price and Availability of 7591-0733, 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 7591-0733 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0733
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0733
  • 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 7591-0733 available by request