1982-0323 Screening compound: ethyl 2-(adamantane-1-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

1982-0323 Screening compound: ethyl 2-(adamantane-1-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
1982-0323 Screening compound: ethyl 2-(adamantane-1-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1982-0323
ethyl 2-(adamantane-1-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

1982-0323

Molecular Formula

C22H29NO3S (C22 H29 NO3 S)

Compound Name

ethyl 2-(adamantane-1-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-(adamantane-1-amido)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(C2(CC(C3)C4)CC4CC3C2)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C22H29NO3S/c1-2-26-20(24)18-16-5-3-4-6-17(16)27-19(18)23-21(25)22-10-13-7-14(11-22)9-15(8-13)12-22/h13-15H,2-12H2,1H3,(H,23,25)

InChI Key

KFAHCXHRNCAASD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01839479

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.54

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.826

Distribution Coefficient, logD

2.608

Water Solubility, LogSw

-5.48

Polar Surface Area

43.832

Acid Dissociation Constant (pKa)

4.18

Base Dissociation Constant (pKb)

-4.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

72.70

1982-0323 in Drug Discovery

Included in Screening Libraries

CNS Annotated Library (688 compounds)

Frequent Hitters Library (7624 compounds)

Human GPCR Annotated Library (5539 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1982-0323 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1982-0323?
Check Price and Availability of 1982-0323, 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 1982-0323 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1982-0323
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1982-0323
  • 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 1982-0323 available by request