5679-0020 Screening compound: 2-{[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}pyridine-3-carboxylic acid

5679-0020 Screening compound: 2-{[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}pyridine-3-carboxylic acid
5679-0020 Screening compound: 2-{[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}pyridine-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5679-0020
2-{[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}pyridine-3-carboxylic 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

5679-0020

Molecular Formula

C19H15N3O4S2 (C19 H15 N3 O4 S2)

Compound Name

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

IUPAC name

2-{[1-(3-cyano-4567-tetrahydro-1-benzothiophen-2-yl)-25-dioxopyrrolidin-3-yl]sulfanyl}pyridine-3-carboxylic acid

SMILES

N#Cc1c(N(C(CC2Sc3ncccc3C(O)=O)=O)C2=O)sc2c1CCCC2

InChI

InChI=1S/C19H15N3O4S2/c20-9-12-10-4-1-2-6-13(10)28-18(12)22-15(23)8-14(17(22)24)27-16-11(19(25)26)5-3-7-21-16/h3,5,7,14H,1-2,4,6,8H2,(H,25,26)/t14-/m1/s1

InChI Key

UHHLWZKOHKGYSN-CQSZACIVSA-N

MDL Number (MFCD)

MFCD03545052

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.48

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.430

Distribution Coefficient, logD

0.332

Water Solubility, LogSw

-2.75

Polar Surface Area

84.791

Acid Dissociation Constant (pKa)

5.31

Base Dissociation Constant (pKb)

-2.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

5679-0020 in Drug Discovery

Included in Screening Libraries

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 5679-0020 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5679-0020?
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What is the minimum amount of 5679-0020 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5679-0020
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5679-0020
  • 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 5679-0020 available by request