C777-0800 Screening compound: methyl 4-{2-[3,4-dihydro-1(2H)-quinolinyl]-2-oxoethyl}-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylate

C777-0800 Screening compound: methyl 4-{2-[3,4-dihydro-1(2H)-quinolinyl]-2-oxoethyl}-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylate
C777-0800 Screening compound: methyl 4-{2-[3,4-dihydro-1(2H)-quinolinyl]-2-oxoethyl}-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C777-0800
methyl 4-{2-[3,4-dihydro-1(2H)-quinolinyl]-2-oxoethyl}-2-methyl-4H-thieno[3,2-b]pyrrole-5-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

C777-0800

Molecular Formula

C20H20N2O3S (C20 H20 N2 O3 S)

Compound Name

methyl 4-{2-[3,4-dihydro-1(2H)-quinolinyl]-2-oxoethyl}-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylate

IUPAC name

methyl 2-methyl-4-[2-oxo-2-(1234-tetrahydroquinolin-1-yl)ethyl]-4H-thieno[32-b]pyrrole-5-carboxylate

SMILES

Cc1cc(n(CC(N(CCC2)c3c2cccc3)=O)c(C(OC)=O)c2)c2s1

InChI

InChI=1S/C20H20N2O3S/c1-13-10-16-18(26-13)11-17(20(24)25-2)22(16)12-19(23)21-9-5-7-14-6-3-4-8-15(14)21/h3-4,6,8,10-11H,5,7,9,12H2,1-2H3

InChI Key

JYCXEVWIWXVLJD-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.46

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.820

Distribution Coefficient, logD

3.820

Water Solubility, LogSw

-3.91

Polar Surface Area

37.942

Acid Dissociation Constant (pKa)

20.69

Base Dissociation Constant (pKb)

0.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

C777-0800 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C777-0800 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C777-0800?
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What is the minimum amount of C777-0800 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C777-0800
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C777-0800
  • 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 C777-0800 available by request