3473-0084 Screening compound: 1-benzoyl-3-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea

3473-0084 Screening compound: 1-benzoyl-3-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea
3473-0084 Screening compound: 1-benzoyl-3-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 3473-0084
1-benzoyl-3-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)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

3473-0084

Molecular Formula

C21H23N3OS2 (C21 H23 N3 OS2)

Compound Name

1-benzoyl-3-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea

IUPAC name

1-benzoyl-3-(6-tert-butyl-3-cyano-4567-tetrahydro-1-benzothiophen-2-yl)thiourea

SMILES

CC(C)(C)C(CC1)Cc2c1c(C#N)c(NC(NC(c1ccccc1)=O)=S)s2

InChI

InChI=1S/C21H23N3OS2/c1-21(2,3)14-9-10-15-16(12-22)19(27-17(15)11-14)24-20(26)23-18(25)13-7-5-4-6-8-13/h4-8,14H,9-11H2,1-3H3,(H2,23,24,25,26)/t14-/m1/s1

InChI Key

CIHFRZYYAQTTOF-CQSZACIVSA-N

MDL Number (MFCD)

MFCD01996067

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.576

Distribution Coefficient, logD

4.733

Water Solubility, LogSw

-5.54

Polar Surface Area

50.011

Acid Dissociation Constant (pKa)

6.62

Base Dissociation Constant (pKb)

-6.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

3473-0084 in Drug Discovery

Included in Screening Libraries

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

Proline Kinase Library (2105 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Nervous system
  • Male
  • Female
  • Endocrine
Targets:
  • Kinases
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 3473-0084 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3473-0084?
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What is the minimum amount of 3473-0084 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3473-0084
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3473-0084
  • 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 3473-0084 available by request