C794-1014 Screening compound: 3-{1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}-1-[3-(trifluoromethyl)phenyl]urea

C794-1014 Screening compound: 3-{1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}-1-[3-(trifluoromethyl)phenyl]urea
C794-1014 Screening compound: 3-{1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}-1-[3-(trifluoromethyl)phenyl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C794-1014
3-{1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}-1-[3-(trifluoromethyl)phenyl]urea

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

C794-1014

Molecular Formula

C20H20F3N3OS (C20 H20 F3 N3 OS)

Compound Name

3-{1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}-1-[3-(trifluoromethyl)phenyl]urea

IUPAC name

3-{1-[45-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}-1-[3-(trifluoromethyl)phenyl]urea

SMILES

CC(c1c(-n2cccc2)sc(C)c1C)NC(Nc1cc(C(F)(F)F)ccc1)=O

InChI

InChI=1S/C20H20F3N3OS/c1-12-14(3)28-18(26-9-4-5-10-26)17(12)13(2)24-19(27)25-16-8-6-7-15(11-16)20(21,22)23/h4-11,13H,1-3H3,(H2,24,25,27)/t13-/m0/s1

InChI Key

MUMIASNIHARCLZ-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD14796303

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.46

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.827

Distribution Coefficient, logD

5.827

Water Solubility, LogSw

-5.66

Polar Surface Area

38.081

Acid Dissociation Constant (pKa)

11.84

Base Dissociation Constant (pKb)

-0.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

C794-1014 in Drug Discovery

Included in Screening Libraries

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

CNS targets activity set (6557 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 C794-1014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-1014?
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What is the minimum amount of C794-1014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-1014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-1014
  • 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 C794-1014 available by request