7388-0005 Screening compound: methyl 2-[2-(3-oxopiperazin-2-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

7388-0005 Screening compound: methyl 2-[2-(3-oxopiperazin-2-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
7388-0005 Screening compound: methyl 2-[2-(3-oxopiperazin-2-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 7388-0005
methyl 2-[2-(3-oxopiperazin-2-yl)acetamido]-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

7388-0005

Molecular Formula

C16H21N3O4S (C16 H21 N3 O4 S)

Compound Name

methyl 2-[2-(3-oxopiperazin-2-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

methyl 2-[2-(3-oxopiperazin-2-yl)acetamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

COC(c1c(NC(CC2NCCNC2=O)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C16H21N3O4S/c1-23-16(22)13-9-4-2-3-5-11(9)24-15(13)19-12(20)8-10-14(21)18-7-6-17-10/h10,17H,2-8H2,1H3,(H,18,21)(H,19,20)/t10-/m0/s1

InChI Key

MITCBABBSMXUOC-JTQLQIEISA-N

MDL Number (MFCD)

MFCD05718956

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

351.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.391

Distribution Coefficient, logD

0.391

Water Solubility, LogSw

-1.68

Polar Surface Area

81.654

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

7.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.30

7388-0005 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 7388-0005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7388-0005?
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What is the minimum amount of 7388-0005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7388-0005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7388-0005
  • 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 7388-0005 available by request