5112-2161 Screening compound: N-(2,5-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)acetamido]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

5112-2161 Screening compound: N-(2,5-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)acetamido]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
5112-2161 Screening compound: N-(2,5-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)acetamido]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5112-2161
N-(2,5-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)acetamido]-6-methyl-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

5112-2161

Molecular Formula

C27H30N2O5S (C27 H30 N2 O5 S)

Compound Name

N-(2,5-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)acetamido]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

IUPAC name

N-(25-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)acetamido]-6-methyl-4567-tetrahydro-1-benzothiophene-3-carboxamide

SMILES

CC(CC1)Cc2c1c(C(Nc(cc(cc1)OC)c1OC)=O)c(NC(Cc(cc1)ccc1OC)=O)s2

InChI

InChI=1S/C27H30N2O5S/c1-16-5-11-20-23(13-16)35-27(29-24(30)14-17-6-8-18(32-2)9-7-17)25(20)26(31)28-21-15-19(33-3)10-12-22(21)34-4/h6-10,12,15-16H,5,11,13-14H2,1-4H3,(H,28,31)(H,29,30)/t16-/m1/s1

InChI Key

NLEYXDOOKRLNBA-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD02956439

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.202

Distribution Coefficient, logD

4.799

Water Solubility, LogSw

-5.26

Polar Surface Area

67.943

Acid Dissociation Constant (pKa)

7.22

Base Dissociation Constant (pKb)

-2.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

5112-2161 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

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

Protein Arginine Methyltransferases Library (27925 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 5112-2161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5112-2161?
Check Price and Availability of 5112-2161, 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 5112-2161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5112-2161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5112-2161
  • 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 5112-2161 available by request