C794-0118 Screening compound: methyl 1-{2-[3-(methylsulfanyl)anilino]-2-oxoethyl}-1H-[1]benzofuro[3,2-b]pyrrole-2-carboxylate

C794-0118 Screening compound: methyl 1-{2-[3-(methylsulfanyl)anilino]-2-oxoethyl}-1H-[1]benzofuro[3,2-b]pyrrole-2-carboxylate
C794-0118 Screening compound: methyl 1-{2-[3-(methylsulfanyl)anilino]-2-oxoethyl}-1H-[1]benzofuro[3,2-b]pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C794-0118
methyl 1-{2-[3-(methylsulfanyl)anilino]-2-oxoethyl}-1H-[1]benzofuro[3,2-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

C794-0118

Molecular Formula

C21H18N2O4S (C21 H18 N2 O4 S)

Compound Name

methyl 1-{2-[3-(methylsulfanyl)anilino]-2-oxoethyl}-1H-[1]benzofuro[3,2-b]pyrrole-2-carboxylate

IUPAC name

methyl 3-({[3-(methylsulfanyl)phenyl]carbamoyl}methyl)-7-oxa-3-azatricyclo[6.4.0.0^{26}]dodeca-1(8)2(6)4911-pentaene-4-carboxylate

SMILES

COC(c1cc(oc2c3cccc2)c3n1CC(Nc1cccc(SC)c1)=O)=O

InChI

InChI=1S/C21H18N2O4S/c1-26-21(25)16-11-18-20(15-8-3-4-9-17(15)27-18)23(16)12-19(24)22-13-6-5-7-14(10-13)28-2/h3-11H,12H2,1-2H3,(H,22,24)

InChI Key

APAPBERCSNHBLC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14796065

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.509

Distribution Coefficient, logD

4.509

Water Solubility, LogSw

-4.36

Polar Surface Area

52.978

Acid Dissociation Constant (pKa)

12.17

Base Dissociation Constant (pKb)

0.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.29

C794-0118 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C794-0118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-0118?
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What is the minimum amount of C794-0118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-0118
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-0118
  • 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 C794-0118 available by request