C794-1395 Screening compound: ethyl 3-(acetylamino)-1-(2,5-dimethylbenzyl)-4,5,6,7-tetrahydro-1H-[1]benzothieno[2,3-b]pyrrole-2-carboxylate

C794-1395 Screening compound: ethyl 3-(acetylamino)-1-(2,5-dimethylbenzyl)-4,5,6,7-tetrahydro-1H-[1]benzothieno[2,3-b]pyrrole-2-carboxylate
C794-1395 Screening compound: ethyl 3-(acetylamino)-1-(2,5-dimethylbenzyl)-4,5,6,7-tetrahydro-1H-[1]benzothieno[2,3-b]pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C794-1395
ethyl 3-(acetylamino)-1-(2,5-dimethylbenzyl)-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

C794-1395

Molecular Formula

C24H28N2O3S (C24 H28 N2 O3 S)

Compound Name

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

IUPAC name

ethyl 5-[(25-dimethylphenyl)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(Cc1c(C)ccc(C)c1)c1c2c(CCCC3)c3s1)c2NC(C)=O)=O

InChI

InChI=1S/C24H28N2O3S/c1-5-29-24(28)22-21(25-16(4)27)20-18-8-6-7-9-19(18)30-23(20)26(22)13-17-12-14(2)10-11-15(17)3/h10-12H,5-9,13H2,1-4H3,(H,25,27)

InChI Key

FOJAGIPVFUXLOS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14796521

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.56

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

5.010

Distribution Coefficient, logD

4.440

Water Solubility, LogSw

-4.79

Polar Surface Area

43.862

Acid Dissociation Constant (pKa)

6.97

Base Dissociation Constant (pKb)

-2.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.70

C794-1395 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Diversity Natural-Product-Like Library (18102 compounds)

Antiviral Library (67538 compounds)

Integrin Receptors Targeted library (1715 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • 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 C794-1395 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-1395?
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What is the minimum amount of C794-1395 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-1395
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-1395
  • 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 C794-1395 available by request