3888-0791 Screening compound: 2-({1-[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)benzoic acid

3888-0791 Screening compound: 2-({1-[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)benzoic acid
3888-0791 Screening compound: 2-({1-[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3888-0791
2-({1-[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)benzoic acid

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

3888-0791

Molecular Formula

C22H21NO6S2 (C22 H21 NO6 S2)

Compound Name

2-({1-[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)benzoic acid

IUPAC name

2-({1-[3-(ethoxycarbonyl)-4567-tetrahydro-1-benzothiophen-2-yl]-25-dioxopyrrolidin-3-yl}sulfanyl)benzoic acid

SMILES

CCOC(c1c(N(C(CC2Sc(cccc3)c3C(O)=O)=O)C2=O)sc2c1CCCC2)=O

InChI

InChI=1S/C22H21NO6S2/c1-2-29-22(28)18-12-7-3-5-9-14(12)31-20(18)23-17(24)11-16(19(23)25)30-15-10-6-4-8-13(15)21(26)27/h4,6,8,10,16H,2-3,5,7,9,11H2,1H3,(H,26,27)/t16-/m1/s1

InChI Key

HDTWCJZIXOARPC-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD01848148

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.54

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.604

Distribution Coefficient, logD

0.992

Water Solubility, LogSw

-3.89

Polar Surface Area

79.309

Acid Dissociation Constant (pKa)

4.79

Base Dissociation Constant (pKb)

-10.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

3888-0791 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3888-0791 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3888-0791?
Check Price and Availability of 3888-0791, 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 3888-0791 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3888-0791
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3888-0791
  • 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 3888-0791 available by request