C794-1390 Screening compound: ethyl 3-(acetylamino)-1-{2-oxo-2-[3-(trifluoromethyl)anilino]ethyl}-4,5,6,7-tetrahydro-1H-[1]benzothieno[2,3-b]pyrrole-2-carboxylate

C794-1390 Screening compound: ethyl 3-(acetylamino)-1-{2-oxo-2-[3-(trifluoromethyl)anilino]ethyl}-4,5,6,7-tetrahydro-1H-[1]benzothieno[2,3-b]pyrrole-2-carboxylate
C794-1390 Screening compound: ethyl 3-(acetylamino)-1-{2-oxo-2-[3-(trifluoromethyl)anilino]ethyl}-4,5,6,7-tetrahydro-1H-[1]benzothieno[2,3-b]pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C794-1390
ethyl 3-(acetylamino)-1-{2-oxo-2-[3-(trifluoromethyl)anilino]ethyl}-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

C794-1390

Molecular Formula

C24H24F3N3O4S (C24 H24 F3 N3 O4 S)

Compound Name

ethyl 3-(acetylamino)-1-{2-oxo-2-[3-(trifluoromethyl)anilino]ethyl}-4,5,6,7-tetrahydro-1H-[1]benzothieno[2,3-b]pyrrole-2-carboxylate

IUPAC name

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

SMILES

CCOC(c(n(CC(Nc1cc(C(F)(F)F)ccc1)=O)c1c2c(CCCC3)c3s1)c2NC(C)=O)=O

InChI

InChI=1S/C24H24F3N3O4S/c1-3-34-23(33)21-20(28-13(2)31)19-16-9-4-5-10-17(16)35-22(19)30(21)12-18(32)29-15-8-6-7-14(11-15)24(25,26)27/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,28,31)(H,29,32)

InChI Key

IAXXCEZETGZAHJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14796517

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.53

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

4.456

Distribution Coefficient, logD

3.774

Water Solubility, LogSw

-4.58

Polar Surface Area

67.012

Acid Dissociation Constant (pKa)

6.82

Base Dissociation Constant (pKb)

0.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

C794-1390 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C794-1390 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-1390?
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What is the minimum amount of C794-1390 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-1390
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-1390
  • 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 C794-1390 available by request