4488-1996 Screening compound: 6-tert-butyl-N-(4-methoxyphenyl)-2-propanamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

4488-1996 Screening compound: 6-tert-butyl-N-(4-methoxyphenyl)-2-propanamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
4488-1996 Screening compound: 6-tert-butyl-N-(4-methoxyphenyl)-2-propanamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4488-1996
6-tert-butyl-N-(4-methoxyphenyl)-2-propanamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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

4488-1996

Molecular Formula

C23H30N2O3S (C23 H30 N2 O3 S)

Compound Name

6-tert-butyl-N-(4-methoxyphenyl)-2-propanamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

IUPAC name

6-tert-butyl-N-(4-methoxyphenyl)-2-propanamido-4567-tetrahydro-1-benzothiophene-3-carboxamide

SMILES

CCC(Nc1c(C(Nc(cc2)ccc2OC)=O)c(CCC(C2)C(C)(C)C)c2s1)=O

InChI

InChI=1S/C23H30N2O3S/c1-6-19(26)25-22-20(21(27)24-15-8-10-16(28-5)11-9-15)17-12-7-14(23(2,3)4)13-18(17)29-22/h8-11,14H,6-7,12-13H2,1-5H3,(H,24,27)(H,25,26)/t14-/m1/s1

InChI Key

IRZIBNNEAFYTEY-CQSZACIVSA-N

MDL Number (MFCD)

MFCD03017459

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.433

Distribution Coefficient, logD

5.298

Water Solubility, LogSw

-5.46

Polar Surface Area

53.738

Acid Dissociation Constant (pKa)

7.84

Base Dissociation Constant (pKb)

-2.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.80

4488-1996 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

Lipid Metabolism Library (9174 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with 4488-1996 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4488-1996?
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What is the minimum amount of 4488-1996 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4488-1996
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4488-1996
  • 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 4488-1996 available by request