C794-1398 Screening compound: ethyl 3-(acetylamino)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1H-[1]benzothieno[2,3-b]pyrrole-2-carboxylate

C794-1398 Screening compound: ethyl 3-(acetylamino)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1H-[1]benzothieno[2,3-b]pyrrole-2-carboxylate
C794-1398 Screening compound: ethyl 3-(acetylamino)-1-[2-(5-chloro-2-methoxyanilino)-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 C794-1398
ethyl 3-(acetylamino)-1-[2-(5-chloro-2-methoxyanilino)-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

C794-1398

Molecular Formula

C24H26ClN3O5S (C24 H26 ClN3 O5 S)

Compound Name

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

IUPAC name

ethyl 5-{[(5-chloro-2-methoxyphenyl)carbamoyl]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(CC(Nc(cc(cc1)Cl)c1OC)=O)c1c2c(CCCC3)c3s1)c2NC(C)=O)=O

InChI

InChI=1S/C24H26ClN3O5S/c1-4-33-24(31)22-21(26-13(2)29)20-15-7-5-6-8-18(15)34-23(20)28(22)12-19(30)27-16-11-14(25)9-10-17(16)32-3/h9-11H,4-8,12H2,1-3H3,(H,26,29)(H,27,30)

InChI Key

SNGYJNPQZOWYMG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14796524

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.01

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.666

Distribution Coefficient, logD

2.983

Water Solubility, LogSw

-4.19

Polar Surface Area

73.944

Acid Dissociation Constant (pKa)

6.82

Base Dissociation Constant (pKb)

0.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

C794-1398 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C794-1398 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-1398?
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What is the minimum amount of C794-1398 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-1398
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-1398
  • 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 C794-1398 available by request