5473-0129 Screening compound: 3-(3-chloro-1-benzothiophene-2-carbonyl)-1-(2,5-dimethoxyphenyl)thiourea

5473-0129 Screening compound: 3-(3-chloro-1-benzothiophene-2-carbonyl)-1-(2,5-dimethoxyphenyl)thiourea
5473-0129 Screening compound: 3-(3-chloro-1-benzothiophene-2-carbonyl)-1-(2,5-dimethoxyphenyl)thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 5473-0129
3-(3-chloro-1-benzothiophene-2-carbonyl)-1-(2,5-dimethoxyphenyl)thiourea

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

5473-0129

Molecular Formula

C18H15ClN2O3S2 (C18 H15 ClN2 O3 S2)

Compound Name

3-(3-chloro-1-benzothiophene-2-carbonyl)-1-(2,5-dimethoxyphenyl)thiourea

IUPAC name

3-(3-chloro-1-benzothiophene-2-carbonyl)-1-(25-dimethoxyphenyl)thiourea

SMILES

COc(cc1)cc(NC(NC(c(sc2c3cccc2)c3Cl)=O)=S)c1OC

InChI

InChI=1S/C18H15ClN2O3S2/c1-23-10-7-8-13(24-2)12(9-10)20-18(25)21-17(22)16-15(19)11-5-3-4-6-14(11)26-16/h3-9H,1-2H3,(H2,20,21,22,25)

InChI Key

HEETYSPKFHIKQV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01820922

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.91

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.979

Distribution Coefficient, logD

4.975

Water Solubility, LogSw

-5.22

Polar Surface Area

48.463

Acid Dissociation Constant (pKa)

9.49

Base Dissociation Constant (pKb)

-3.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

5473-0129 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5473-0129 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5473-0129?
Check Price and Availability of 5473-0129, 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 5473-0129 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5473-0129
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5473-0129
  • 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 5473-0129 available by request