3330-0360 Screening compound: ethyl 2-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

3330-0360 Screening compound: ethyl 2-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
3330-0360 Screening compound: ethyl 2-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3330-0360
ethyl 2-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzamido}-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

3330-0360

Molecular Formula

C25H32N2O5S2 (C25 H32 N2 O5 S2)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c1c(NC(c(cc2)ccc2S(N2CC(C)CC(C)C2)(=O)=O)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C25H32N2O5S2/c1-4-32-25(29)22-20-7-5-6-8-21(20)33-24(22)26-23(28)18-9-11-19(12-10-18)34(30,31)27-14-16(2)13-17(3)15-27/h9-12,16-17H,4-8,13-15H2,1-3H3,(H,26,28)

InChI Key

VNKLXOGHAPVQBS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02926949

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.67

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

5.196

Distribution Coefficient, logD

1.055

Water Solubility, LogSw

-5.10

Polar Surface Area

75.376

Acid Dissociation Constant (pKa)

3.26

Base Dissociation Constant (pKb)

-4.13

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.00

3330-0360 in Drug Discovery

Included in Screening Libraries

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

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 3330-0360 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3330-0360?
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What is the minimum amount of 3330-0360 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3330-0360
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3330-0360
  • 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 3330-0360 available by request