3330-0364 Screening compound: ethyl 2-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzamido}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

3330-0364 Screening compound: ethyl 2-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzamido}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
3330-0364 Screening compound: ethyl 2-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzamido}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3330-0364
ethyl 2-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzamido}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-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

3330-0364

Molecular Formula

C26H34N2O5S2 (C26 H34 N2 O5 S2)

Compound Name

ethyl 2-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzamido}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-{4-[(35-dimethylpiperidin-1-yl)sulfonyl]benzamido}-6-methyl-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(c(cc2)ccc2S(N2CC(C)CC(C)C2)(=O)=O)=O)sc2c1CCC(C)C2)=O

InChI

InChI=1S/C26H34N2O5S2/c1-5-33-26(30)23-21-11-6-16(2)13-22(21)34-25(23)27-24(29)19-7-9-20(10-8-19)35(31,32)28-14-17(3)12-18(4)15-28/h7-10,16-18H,5-6,11-15H2,1-4H3,(H,27,29)

InChI Key

JRKJWPDRIXYPKN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02926953

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

518.7

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.630

Distribution Coefficient, logD

1.489

Water Solubility, LogSw

-5.57

Polar Surface Area

75.376

Acid Dissociation Constant (pKa)

3.26

Base Dissociation Constant (pKb)

-4.13

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

53.80

3330-0364 in Drug Discovery

Included in Screening Libraries

Adenosine Receptors Targeted Library (19896 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 3330-0364 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3330-0364?
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What is the minimum amount of 3330-0364 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3330-0364
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3330-0364
  • 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 3330-0364 available by request