6372-4128 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{3-[(Z)-({[(prop-2-en-1-yl)carbamothioyl]amino}imino)methyl]-1H-indol-1-yl}acetamide

6372-4128 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{3-[(Z)-({[(prop-2-en-1-yl)carbamothioyl]amino}imino)methyl]-1H-indol-1-yl}acetamide
6372-4128 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{3-[(Z)-({[(prop-2-en-1-yl)carbamothioyl]amino}imino)methyl]-1H-indol-1-yl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6372-4128
N-(2H-1,3-benzodioxol-5-yl)-2-{3-[(Z)-({[(prop-2-en-1-yl)carbamothioyl]amino}imino)methyl]-1H-indol-1-yl}acetamide

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

6372-4128

Molecular Formula

C22H21N5O3S (C22 H21 N5 O3 S)

Compound Name

N-(2H-1,3-benzodioxol-5-yl)-2-{3-[(Z)-({[(prop-2-en-1-yl)carbamothioyl]amino}imino)methyl]-1H-indol-1-yl}acetamide

IUPAC name

N-(2H-13-benzodioxol-5-yl)-2-{3-[(Z)-({[(prop-2-en-1-yl)carbamothioyl]amino}imino)methyl]-1H-indol-1-yl}acetamide

SMILES

C=CCNC(N/N=C\c1cn(CC(Nc(cc2)cc3c2OCO3)=O)c2c1cccc2)=S

InChI

InChI=1S/C22H21N5O3S/c1-2-9-23-22(31)26-24-11-15-12-27(18-6-4-3-5-17(15)18)13-21(28)25-16-7-8-19-20(10-16)30-14-29-19/h2-8,10-12H,1,9,13-14H2,(H,25,28)(H2,23,26,31)

InChI Key

XEVOIXBWAKIETJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07546276

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.861

Distribution Coefficient, logD

3.861

Water Solubility, LogSw

-4.08

Polar Surface Area

74.718

Acid Dissociation Constant (pKa)

11.07

Base Dissociation Constant (pKb)

1.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

6372-4128 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 6372-4128 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 6372-4128 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6372-4128
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6372-4128
  • 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 6372-4128 available by request