4554-4705 Screening compound: ethyl 4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

4554-4705 Screening compound: ethyl 4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
4554-4705 Screening compound: ethyl 4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4554-4705
ethyl 4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

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

4554-4705

Molecular Formula

C13H15F3N2O4S (C13 H15 F3 N2 O4 S)

Compound Name

ethyl 4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

IUPAC name

ethyl 4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-13-diazinane-5-carboxylate

SMILES

CCOC(C(C(c1ccc(C)o1)NC(N1)=S)C1(C(F)(F)F)O)=O

InChI

InChI=1S/C13H15F3N2O4S/c1-3-21-10(19)8-9(7-5-4-6(2)22-7)17-11(23)18-12(8,20)13(14,15)16/h4-5,8-9,20H,3H2,1-2H3,(H2,17,18,23)

InChI Key

TYGJYWAOSBTOMZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03132533

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.33

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.243

Distribution Coefficient, logD

2.243

Water Solubility, LogSw

-2.77

Polar Surface Area

68.984

Acid Dissociation Constant (pKa)

11.98

Base Dissociation Constant (pKb)

-6.19

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

53.80

4554-4705 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 4554-4705 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4554-4705?
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What is the minimum amount of 4554-4705 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4554-4705
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4554-4705
  • 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 4554-4705 available by request