3681-1154 Screening compound: 5-({1-[(naphthalen-1-yl)methyl]-1H-indol-3-yl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

3681-1154 Screening compound: 5-({1-[(naphthalen-1-yl)methyl]-1H-indol-3-yl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
3681-1154 Screening compound: 5-({1-[(naphthalen-1-yl)methyl]-1H-indol-3-yl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-1154
5-({1-[(naphthalen-1-yl)methyl]-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

3681-1154

Molecular Formula

C24H17N3O2S (C24 H17 N3 O2 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(C(C(N1)=O)=Cc2cn(Cc3cccc4ccccc34)c3c2cccc3)NC1=S

InChI

InChI=1S/C24H17N3O2S/c28-22-20(23(29)26-24(30)25-22)12-17-14-27(21-11-4-3-10-19(17)21)13-16-8-5-7-15-6-1-2-9-18(15)16/h1-12,14H,13H2,(H2,25,26,28,29,30)

InChI Key

MBERZHRIIBZACE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02643726

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.736

Distribution Coefficient, logD

3.996

Water Solubility, LogSw

-5.56

Polar Surface Area

51.086

Acid Dissociation Constant (pKa)

6.75

Base Dissociation Constant (pKb)

-2.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.20

3681-1154 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3681-1154 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-1154?
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What is the minimum amount of 3681-1154 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-1154
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-1154
  • 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 3681-1154 available by request