1982-0330 Screening compound: ethyl 2-[2-(azepan-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

1982-0330 Screening compound: ethyl 2-[2-(azepan-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
1982-0330 Screening compound: ethyl 2-[2-(azepan-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1982-0330
ethyl 2-[2-(azepan-1-yl)acetamido]-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

1982-0330

Molecular Formula

C19H28N2O3S (C19 H28 N2 O3 S)

Compound Name

ethyl 2-[2-(azepan-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-[2-(azepan-1-yl)acetamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CN2CCCCCC2)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C19H28N2O3S/c1-2-24-19(23)17-14-9-5-6-10-15(14)25-18(17)20-16(22)13-21-11-7-3-4-8-12-21/h2-13H2,1H3,(H,20,22)

InChI Key

CUQSHNPNXXYUGJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00783348

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.288

Distribution Coefficient, logD

2.021

Water Solubility, LogSw

-4.02

Polar Surface Area

47.920

Acid Dissociation Constant (pKa)

4.29

Base Dissociation Constant (pKb)

6.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

68.40

1982-0330 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1982-0330 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1982-0330?
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What is the minimum amount of 1982-0330 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1982-0330
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1982-0330
  • 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 1982-0330 available by request