4554-4716 Screening compound: 4-hydroxy-6-(5-methylfuran-2-yl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinane-2-thione

4554-4716 Screening compound: 4-hydroxy-6-(5-methylfuran-2-yl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinane-2-thione
4554-4716 Screening compound: 4-hydroxy-6-(5-methylfuran-2-yl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinane-2-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4554-4716
4-hydroxy-6-(5-methylfuran-2-yl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinane-2-thione

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

4554-4716

Molecular Formula

C15H13F3N2O3S2 (C15 H13 F3 N2 O3 S2)

Compound Name

4-hydroxy-6-(5-methylfuran-2-yl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinane-2-thione

IUPAC name

4-hydroxy-6-(5-methylfuran-2-yl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-13-diazinane-2-thione

SMILES

Cc1ccc(C(C(C(C(F)(F)F)(N2)O)C(c3cccs3)=O)NC2=S)o1

InChI

InChI=1S/C15H13F3N2O3S2/c1-7-4-5-8(23-7)11-10(12(21)9-3-2-6-25-9)14(22,15(16,17)18)20-13(24)19-11/h2-6,10-11,22H,1H3,(H2,19,20,24)

InChI Key

WNWLFAHYKYDPSC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03132923

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.175

Distribution Coefficient, logD

3.175

Water Solubility, LogSw

-3.30

Polar Surface Area

62.716

Acid Dissociation Constant (pKa)

11.71

Base Dissociation Constant (pKb)

-5.51

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

33.30

4554-4716 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4554-4716 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4554-4716?
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What is the minimum amount of 4554-4716 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4554-4716
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4554-4716
  • 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 4554-4716 available by request