C794-1400 Screening compound: ethyl 3-(acetylamino)-1-(3-chlorobenzyl)-4,5,6,7-tetrahydro-1H-[1]benzothieno[2,3-b]pyrrole-2-carboxylate

C794-1400 Screening compound: ethyl 3-(acetylamino)-1-(3-chlorobenzyl)-4,5,6,7-tetrahydro-1H-[1]benzothieno[2,3-b]pyrrole-2-carboxylate
C794-1400 Screening compound: ethyl 3-(acetylamino)-1-(3-chlorobenzyl)-4,5,6,7-tetrahydro-1H-[1]benzothieno[2,3-b]pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C794-1400
ethyl 3-(acetylamino)-1-(3-chlorobenzyl)-4,5,6,7-tetrahydro-1H-[1]benzothieno[2,3-b]pyrrole-2-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

C794-1400

Molecular Formula

C22H23ClN2O3S (C22 H23 ClN2 O3 S)

Compound Name

ethyl 3-(acetylamino)-1-(3-chlorobenzyl)-4,5,6,7-tetrahydro-1H-[1]benzothieno[2,3-b]pyrrole-2-carboxylate

IUPAC name

ethyl 5-[(3-chlorophenyl)methyl]-3-acetamido-7-thia-5-azatricyclo[6.4.0.0^{26}]dodeca-1(8)2(6)3-triene-4-carboxylate

SMILES

CCOC(c(n(Cc1cccc(Cl)c1)c1c2c(CCCC3)c3s1)c2NC(C)=O)=O

InChI

InChI=1S/C22H23ClN2O3S/c1-3-28-22(27)20-19(24-13(2)26)18-16-9-4-5-10-17(16)29-21(18)25(20)12-14-7-6-8-15(23)11-14/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,24,26)

InChI Key

WVPPVMNTYVADMS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14796526

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.95

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.481

Distribution Coefficient, logD

3.912

Water Solubility, LogSw

-4.62

Polar Surface Area

43.862

Acid Dissociation Constant (pKa)

6.97

Base Dissociation Constant (pKb)

-3.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

C794-1400 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Integrin Receptors Targeted library (1715 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with C794-1400 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-1400?
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What is the minimum amount of C794-1400 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-1400
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-1400
  • 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 C794-1400 available by request