5731-0133 Screening compound: ethyl 2-{[(phenylformamido)methanethioyl]amino}-5,7-dihydro-4H-spiro[1-benzothiophene-6,1'-cyclohexane]-3-carboxylate

5731-0133 Screening compound: ethyl 2-{[(phenylformamido)methanethioyl]amino}-5,7-dihydro-4H-spiro[1-benzothiophene-6,1'-cyclohexane]-3-carboxylate
5731-0133 Screening compound: ethyl 2-{[(phenylformamido)methanethioyl]amino}-5,7-dihydro-4H-spiro[1-benzothiophene-6,1'-cyclohexane]-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5731-0133
ethyl 2-{[(phenylformamido)methanethioyl]amino}-5,7-dihydro-4H-spiro[1-benzothiophene-6,1'-cyclohexane]-3-carboxylate

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

5731-0133

Molecular Formula

C24H28N2O3S2 (C24 H28 N2 O3 S2)

Compound Name

ethyl 2-{[(phenylformamido)methanethioyl]amino}-5,7-dihydro-4H-spiro[1-benzothiophene-6,1'-cyclohexane]-3-carboxylate

IUPAC name

ethyl 2-{[(phenylformamido)methanethioyl]amino}-57-dihydro-4H-spiro[1-benzothiophene-61'-cyclohexane]-3-carboxylate

SMILES

CCOC(c1c(NC(NC(c2ccccc2)=O)=S)sc2c1CCC1(CCCCC1)C2)=O

InChI

InChI=1S/C24H28N2O3S2/c1-2-29-22(28)19-17-11-14-24(12-7-4-8-13-24)15-18(17)31-21(19)26-23(30)25-20(27)16-9-5-3-6-10-16/h3,5-6,9-10H,2,4,7-8,11-15H2,1H3,(H2,25,26,27,30)

InChI Key

IJVIDJVOTAVTKD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00330693

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.63

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.255

Distribution Coefficient, logD

3.441

Water Solubility, LogSw

-5.18

Polar Surface Area

53.629

Acid Dissociation Constant (pKa)

5.59

Base Dissociation Constant (pKb)

-7.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.80

5731-0133 in Drug Discovery

Included in Screening Libraries

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

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 5731-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5731-0133?
Check Price and Availability of 5731-0133, 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 5731-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5731-0133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5731-0133
  • 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 5731-0133 available by request