3365-5681 Screening compound: propyl 2-(5-chloro-2-nitrobenzamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

3365-5681 Screening compound: propyl 2-(5-chloro-2-nitrobenzamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
3365-5681 Screening compound: propyl 2-(5-chloro-2-nitrobenzamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3365-5681
propyl 2-(5-chloro-2-nitrobenzamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-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

3365-5681

Molecular Formula

C20H21ClN2O5S (C20 H21 ClN2 O5 S)

Compound Name

propyl 2-(5-chloro-2-nitrobenzamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

propyl 2-(5-chloro-2-nitrobenzamido)-6-methyl-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCCOC(c1c(NC(c(cc(cc2)Cl)c2[N+]([O-])=O)=O)sc2c1CCC(C)C2)=O

InChI

InChI=1S/C20H21ClN2O5S/c1-3-8-28-20(25)17-13-6-4-11(2)9-16(13)29-19(17)22-18(24)14-10-12(21)5-7-15(14)23(26)27/h5,7,10-11H,3-4,6,8-9H2,1-2H3,(H,22,24)/t11-/m1/s1

InChI Key

DSZDFTCMUHZHLL-LLVKDONJSA-N

MDL Number (MFCD)

MFCD01352623

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.92

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

5.375

Distribution Coefficient, logD

-1.608

Water Solubility, LogSw

-6.05

Polar Surface Area

77.173

Acid Dissociation Constant (pKa)

0.42

Base Dissociation Constant (pKb)

-8.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

3365-5681 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 3365-5681 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3365-5681?
Check Price and Availability of 3365-5681, 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 3365-5681 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3365-5681
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3365-5681
  • 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 3365-5681 available by request