E649-1881 Screening compound: ethyl 3-(acetylamino)-1-[2-(3-ethylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1H-[1]benzothieno[2,3-b]pyrrole-2-carboxylate

E649-1881 Screening compound: ethyl 3-(acetylamino)-1-[2-(3-ethylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1H-[1]benzothieno[2,3-b]pyrrole-2-carboxylate
E649-1881 Screening compound: ethyl 3-(acetylamino)-1-[2-(3-ethylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1H-[1]benzothieno[2,3-b]pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E649-1881
ethyl 3-(acetylamino)-1-[2-(3-ethylanilino)-2-oxoethyl]-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

E649-1881

Molecular Formula

C25H29N3O4S (C25 H29 N3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCc1cccc(NC(Cn2c(sc3c4CCCC3)c4c(NC(C)=O)c2C(OCC)=O)=O)c1

InChI

InChI=1S/C25H29N3O4S/c1-4-16-9-8-10-17(13-16)27-20(30)14-28-23(25(31)32-5-2)22(26-15(3)29)21-18-11-6-7-12-19(18)33-24(21)28/h8-10,13H,4-7,11-12,14H2,1-3H3,(H,26,29)(H,27,30)

InChI Key

KZALAQZEVWNDMB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14908800

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.204

Distribution Coefficient, logD

3.521

Water Solubility, LogSw

-4.52

Polar Surface Area

67.012

Acid Dissociation Constant (pKa)

6.82

Base Dissociation Constant (pKb)

1.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

E649-1881 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with E649-1881 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E649-1881?
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What is the minimum amount of E649-1881 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E649-1881
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E649-1881
  • 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 E649-1881 available by request