4774-3840 Screening compound: 1-{3-ethoxy-4-[(4-fluorophenyl)methoxy]benzenecarbothioyl}pyrrolidine

4774-3840 Screening compound: 1-{3-ethoxy-4-[(4-fluorophenyl)methoxy]benzenecarbothioyl}pyrrolidine
4774-3840 Screening compound: 1-{3-ethoxy-4-[(4-fluorophenyl)methoxy]benzenecarbothioyl}pyrrolidine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4774-3840
1-{3-ethoxy-4-[(4-fluorophenyl)methoxy]benzenecarbothioyl}pyrrolidine

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

4774-3840

Molecular Formula

C20H22FNO2S (C20 H22 FNO2 S)

Compound Name

1-{3-ethoxy-4-[(4-fluorophenyl)methoxy]benzenecarbothioyl}pyrrolidine

IUPAC name

1-{3-ethoxy-4-[(4-fluorophenyl)methoxy]benzenecarbothioyl}pyrrolidine

SMILES

CCOc(cc(cc1)C(N2CCCC2)=S)c1OCc(cc1)ccc1F

InChI

InChI=1S/C20H22FNO2S/c1-2-23-19-13-16(20(25)22-11-3-4-12-22)7-10-18(19)24-14-15-5-8-17(21)9-6-15/h5-10,13H,2-4,11-12,14H2,1H3

InChI Key

TYJCVGCALUZVAK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03044285

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.46

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.447

Distribution Coefficient, logD

4.447

Water Solubility, LogSw

-4.51

Polar Surface Area

17.077

Acid Dissociation Constant (pKa)

28.16

Base Dissociation Constant (pKb)

-1.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

4774-3840 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 4774-3840 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4774-3840?
Check Price and Availability of 4774-3840, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4774-3840 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4774-3840
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4774-3840
  • 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 4774-3840 available by request