1683-6852 Screening compound: methyl 4-({[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]methanethioyl}amino)benzoate

1683-6852 Screening compound: methyl 4-({[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]methanethioyl}amino)benzoate
1683-6852 Screening compound: methyl 4-({[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]methanethioyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1683-6852
methyl 4-({[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]methanethioyl}amino)benzoate

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

1683-6852

Molecular Formula

C20H17N3O5S (C20 H17 N3 O5 S)

Compound Name

methyl 4-({[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]methanethioyl}amino)benzoate

IUPAC name

methyl 4-({[3-(13-dioxo-23-dihydro-1H-isoindol-2-yl)propanamido]methanethioyl}amino)benzoate

SMILES

COC(c(cc1)ccc1NC(NC(CCN(C(c1c2cccc1)=O)C2=O)=O)=S)=O

InChI

InChI=1S/C20H17N3O5S/c1-28-19(27)12-6-8-13(9-7-12)21-20(29)22-16(24)10-11-23-17(25)14-4-2-3-5-15(14)18(23)26/h2-9H,10-11H2,1H3,(H2,21,22,24,29)

InChI Key

RCRLKZALAUKNNN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01034553

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.44

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.417

Distribution Coefficient, logD

2.416

Water Solubility, LogSw

-3.01

Polar Surface Area

83.703

Acid Dissociation Constant (pKa)

9.82

Base Dissociation Constant (pKb)

-3.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

1683-6852 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 1683-6852 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1683-6852?
Check Price and Availability of 1683-6852, 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 1683-6852 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1683-6852
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1683-6852
  • 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 1683-6852 available by request