4673-0416 Screening compound: ethyl 2-[(E)-[(2,6-dioxocyclohexyl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

4673-0416 Screening compound: ethyl 2-[(E)-[(2,6-dioxocyclohexyl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
4673-0416 Screening compound: ethyl 2-[(E)-[(2,6-dioxocyclohexyl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4673-0416
ethyl 2-[(E)-[(2,6-dioxocyclohexyl)methylidene]amino]-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

4673-0416

Molecular Formula

C18H21NO4S (C18 H21 NO4 S)

Compound Name

ethyl 2-[(E)-[(2,6-dioxocyclohexyl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-[(E)-[(26-dioxocyclohexyl)methylidene]amino]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(/N=C/C(C(CCC2)=O)C2=O)sc2c1CCCC2)=O

InChI

InChI=1S/C18H21NO4S/c1-2-23-18(22)16-11-6-3-4-9-15(11)24-17(16)19-10-12-13(20)7-5-8-14(12)21/h10,12H,2-9H2,1H3

InChI Key

NOISBFAGPAPWPG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03064443

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

347.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.420

Distribution Coefficient, logD

0.162

Water Solubility, LogSw

-2.19

Polar Surface Area

55.522

Acid Dissociation Constant (pKa)

5.15

Base Dissociation Constant (pKb)

-4.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.60

4673-0416 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4673-0416 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4673-0416?
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What is the minimum amount of 4673-0416 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4673-0416
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4673-0416
  • 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 4673-0416 available by request