J078-1159 Screening compound: methyl 2-{2-[4-(methylcarbamoyl)-2-oxo-1,2-dihydroquinolin-1-yl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

J078-1159 Screening compound: methyl 2-{2-[4-(methylcarbamoyl)-2-oxo-1,2-dihydroquinolin-1-yl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
J078-1159 Screening compound: methyl 2-{2-[4-(methylcarbamoyl)-2-oxo-1,2-dihydroquinolin-1-yl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound J078-1159
methyl 2-{2-[4-(methylcarbamoyl)-2-oxo-1,2-dihydroquinolin-1-yl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-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

J078-1159

Molecular Formula

C22H21N3O5S (C22 H21 N3 O5 S)

Compound Name

methyl 2-{2-[4-(methylcarbamoyl)-2-oxo-1,2-dihydroquinolin-1-yl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

IUPAC name

methyl 2-{2-[4-(methylcarbamoyl)-2-oxo-12-dihydroquinolin-1-yl]acetamido}-4H5H6H-cyclopenta[b]thiophene-3-carboxylate

SMILES

CNC(C(c(cccc1)c1N1CC(Nc2c(C(OC)=O)c(CCC3)c3s2)=O)=CC1=O)=O

InChI

InChI=1S/C22H21N3O5S/c1-23-20(28)14-10-18(27)25(15-8-4-3-6-12(14)15)11-17(26)24-21-19(22(29)30-2)13-7-5-9-16(13)31-21/h3-4,6,8,10H,5,7,9,11H2,1-2H3,(H,23,28)(H,24,26)

InChI Key

BKXFQEBONHBVIW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27223964

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.49

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.728

Distribution Coefficient, logD

-0.362

Water Solubility, LogSw

-2.82

Polar Surface Area

84.858

Acid Dissociation Constant (pKa)

5.31

Base Dissociation Constant (pKb)

1.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

J078-1159 in Drug Discovery

Included in Screening Libraries

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

Targeted Diversity Library (40567 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with J078-1159 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J078-1159?
Check Price and Availability of J078-1159, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of J078-1159 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J078-1159
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J078-1159
  • 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 J078-1159 available by request