7591-0401 Screening compound: N~2~-[6,6-dimethyl-2,4-dioxo-1-(tetrahydro-2-furanylmethyl)-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-2-thiophenecarboxamide

7591-0401 Screening compound: N~2~-[6,6-dimethyl-2,4-dioxo-1-(tetrahydro-2-furanylmethyl)-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-2-thiophenecarboxamide
7591-0401 Screening compound: N~2~-[6,6-dimethyl-2,4-dioxo-1-(tetrahydro-2-furanylmethyl)-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-2-thiophenecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0401
N~2~-[6,6-dimethyl-2,4-dioxo-1-(tetrahydro-2-furanylmethyl)-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-2-thiophenecarboxamide

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

7591-0401

Molecular Formula

C21H23F3N2O4S (C21 H23 F3 N2 O4 S)

Compound Name

N~2~-[6,6-dimethyl-2,4-dioxo-1-(tetrahydro-2-furanylmethyl)-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-2-thiophenecarboxamide

IUPAC name

N-{66-dimethyl-24-dioxo-1-[(oxolan-2-yl)methyl]-3-(trifluoromethyl)-234567-hexahydro-1H-indol-3-yl}thiophene-2-carboxamide

SMILES

CC(C)(CC(N(CC1OCCC1)C1=O)=C2C1(C(F)(F)F)NC(c1cccs1)=O)CC2=O

InChI

InChI=1S/C21H23F3N2O4S/c1-19(2)9-13-16(14(27)10-19)20(21(22,23)24,25-17(28)15-6-4-8-31-15)18(29)26(13)11-12-5-3-7-30-12/h4,6,8,12H,3,5,7,9-11H2,1-2H3,(H,25,28)

InChI Key

TUGUXQNVLOXFJW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03783842

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.748

Distribution Coefficient, logD

-0.806

Water Solubility, LogSw

-3.16

Polar Surface Area

63.995

Acid Dissociation Constant (pKa)

3.85

Base Dissociation Constant (pKb)

-5.21

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.14

7591-0401 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Autophagy-Targeted Library (4564 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system

References: we are preparing a list of scientific research reports with 7591-0401 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0401?
Check Price and Availability of 7591-0401, 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 7591-0401 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0401
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0401
  • 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 7591-0401 available by request