4681-2897 Screening compound: 5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

4681-2897 Screening compound: 5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
4681-2897 Screening compound: 5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4681-2897
5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

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

4681-2897

Molecular Formula

C22H17N3O5S (C22 H17 N3 O5 S)

Compound Name

5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

5-({1-[2-(2H-13-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-2-sulfanylidene-13-diazinane-46-dione

SMILES

O=C(C(C(N1)=O)=Cc2cn(CCOc(cc3)cc4c3OCO4)c3c2cccc3)NC1=S

InChI

InChI=1S/C22H17N3O5S/c26-20-16(21(27)24-22(31)23-20)9-13-11-25(17-4-2-1-3-15(13)17)7-8-28-14-5-6-18-19(10-14)30-12-29-18/h1-6,9-11H,7-8,12H2,(H2,23,24,26,27,31)

InChI Key

ICOLPQWGUYJHHG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03145752

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.431

Distribution Coefficient, logD

2.691

Water Solubility, LogSw

-3.68

Polar Surface Area

75.870

Acid Dissociation Constant (pKa)

6.75

Base Dissociation Constant (pKb)

-2.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

4681-2897 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Human GPCR Annotated Library (5539 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4681-2897 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4681-2897?
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What is the minimum amount of 4681-2897 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4681-2897
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4681-2897
  • 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 4681-2897 available by request