C798-0113 Screening compound: 1-(4-bromo-3-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea

C798-0113 Screening compound: 1-(4-bromo-3-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea
C798-0113 Screening compound: 1-(4-bromo-3-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C798-0113
1-(4-bromo-3-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)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

C798-0113

Molecular Formula

C16H17BrN2OS (C16 H17 BrN2 OS)

Compound Name

1-(4-bromo-3-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea

IUPAC name

1-(4-bromo-3-methylphenyl)-3-(4567-tetrahydro-1-benzothiophen-3-yl)urea

SMILES

Cc(cc(cc1)NC(Nc2csc3c2CCCC3)=O)c1Br

InChI

InChI=1S/C16H17BrN2OS/c1-10-8-11(6-7-13(10)17)18-16(20)19-14-9-21-15-5-3-2-4-12(14)15/h6-9H,2-5H2,1H3,(H2,18,19,20)

InChI Key

RJZJOQRIXQAESA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14798900

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

365.29

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.464

Distribution Coefficient, logD

5.464

Water Solubility, LogSw

-5.29

Polar Surface Area

32.783

Acid Dissociation Constant (pKa)

12.19

Base Dissociation Constant (pKb)

-1.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.30

C798-0113 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Therapeutical Diversity Annotated Library (7563 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 C798-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C798-0113?
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What is the minimum amount of C798-0113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C798-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C798-0113
  • 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 C798-0113 available by request