3351-0004 Screening compound: 5-{[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

3351-0004 Screening compound: 5-{[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione
3351-0004 Screening compound: 5-{[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3351-0004
5-{[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]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

3351-0004

Molecular Formula

C21H19ClN2O5S (C21 H19 ClN2 O5 S)

Compound Name

5-{[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

5-{[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene}-2-sulfanylidene-13-diazinane-46-dione

SMILES

CCOc1cc(C=C(C(NC(N2)=S)=O)C2=O)cc(Cl)c1OCCOc1ccccc1

InChI

InChI=1S/C21H19ClN2O5S/c1-2-27-17-12-13(10-15-19(25)23-21(30)24-20(15)26)11-16(22)18(17)29-9-8-28-14-6-4-3-5-7-14/h3-7,10-12H,2,8-9H2,1H3,(H2,23,24,25,26,30)

InChI Key

PFALGRNUFAUWCG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05975435

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.91

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.253

Distribution Coefficient, logD

3.827

Water Solubility, LogSw

-4.46

Polar Surface Area

71.573

Acid Dissociation Constant (pKa)

7.18

Base Dissociation Constant (pKb)

-9.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

3351-0004 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with 3351-0004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3351-0004?
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What is the minimum amount of 3351-0004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3351-0004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3351-0004
  • 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 3351-0004 available by request