2126-1177 Screening compound: ethyl 2-(2-chloro-5-nitrobenzamido)-5-ethylthiophene-3-carboxylate

2126-1177 Screening compound: ethyl 2-(2-chloro-5-nitrobenzamido)-5-ethylthiophene-3-carboxylate
2126-1177 Screening compound: ethyl 2-(2-chloro-5-nitrobenzamido)-5-ethylthiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2126-1177
ethyl 2-(2-chloro-5-nitrobenzamido)-5-ethylthiophene-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

2126-1177

Molecular Formula

C16H15ClN2O5S (C16 H15 ClN2 O5 S)

Compound Name

ethyl 2-(2-chloro-5-nitrobenzamido)-5-ethylthiophene-3-carboxylate

IUPAC name

ethyl 2-(2-chloro-5-nitrobenzamido)-5-ethylthiophene-3-carboxylate

SMILES

CCc1cc(C(OCC)=O)c(NC(c(cc(cc2)[N+]([O-])=O)c2Cl)=O)s1

InChI

InChI=1S/C16H15ClN2O5S/c1-3-10-8-12(16(21)24-4-2)15(25-10)18-14(20)11-7-9(19(22)23)5-6-13(11)17/h5-8H,3-4H2,1-2H3,(H,18,20)

InChI Key

VOIUSUOXVCSUHL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01532252

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.82

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.552

Distribution Coefficient, logD

-0.105

Water Solubility, LogSw

-4.74

Polar Surface Area

77.259

Acid Dissociation Constant (pKa)

2.74

Base Dissociation Constant (pKb)

-9.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

2126-1177 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 2126-1177 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2126-1177?
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What is the minimum amount of 2126-1177 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2126-1177
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2126-1177
  • 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 2126-1177 available by request