2798-0911 Screening compound: 3,4-dimethyl 2-(2-chloro-5-nitrobenzamido)-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate

2798-0911 Screening compound: 3,4-dimethyl 2-(2-chloro-5-nitrobenzamido)-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate
2798-0911 Screening compound: 3,4-dimethyl 2-(2-chloro-5-nitrobenzamido)-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2798-0911
3,4-dimethyl 2-(2-chloro-5-nitrobenzamido)-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate

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

2798-0911

Molecular Formula

C18H15ClN2O7S (C18 H15 ClN2 O7 S)

Compound Name

3,4-dimethyl 2-(2-chloro-5-nitrobenzamido)-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate

IUPAC name

34-dimethyl 2-(2-chloro-5-nitrobenzamido)-4H5H6H-cyclopenta[b]thiophene-34-dicarboxylate

SMILES

COC(C(CC1)c2c1sc(NC(c(cc(cc1)[N+]([O-])=O)c1Cl)=O)c2C(OC)=O)=O

InChI

InChI=1S/C18H15ClN2O7S/c1-27-17(23)9-4-6-12-13(9)14(18(24)28-2)16(29-12)20-15(22)10-7-8(21(25)26)3-5-11(10)19/h3,5,7,9H,4,6H2,1-2H3,(H,20,22)/t9-/m0/s1

InChI Key

RZGTVJJGISNFDP-VIFPVBQESA-N

MDL Number (MFCD)

MFCD02331738

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.85

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.440

Distribution Coefficient, logD

-1.778

Water Solubility, LogSw

-4.32

Polar Surface Area

99.140

Acid Dissociation Constant (pKa)

2.18

Base Dissociation Constant (pKb)

-9.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.80

2798-0911 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 2798-0911 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2798-0911?
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What is the minimum amount of 2798-0911 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2798-0911
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2798-0911
  • 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 2798-0911 available by request