5679-0019 Screening compound: 2-({1-[3-(methoxycarbonyl)-4,5-dimethylthiophen-2-yl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid

5679-0019 Screening compound: 2-({1-[3-(methoxycarbonyl)-4,5-dimethylthiophen-2-yl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid
5679-0019 Screening compound: 2-({1-[3-(methoxycarbonyl)-4,5-dimethylthiophen-2-yl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5679-0019
2-({1-[3-(methoxycarbonyl)-4,5-dimethylthiophen-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

5679-0019

Molecular Formula

C18H16N2O6S2 (C18 H16 N2 O6 S2)

Compound Name

2-({1-[3-(methoxycarbonyl)-4,5-dimethylthiophen-2-yl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid

IUPAC name

2-({1-[3-(methoxycarbonyl)-45-dimethylthiophen-2-yl]-25-dioxopyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid

SMILES

Cc1c(C)sc(N(C(CC2Sc3ncccc3C(O)=O)=O)C2=O)c1C(OC)=O

InChI

InChI=1S/C18H16N2O6S2/c1-8-9(2)27-16(13(8)18(25)26-3)20-12(21)7-11(15(20)22)28-14-10(17(23)24)5-4-6-19-14/h4-6,11H,7H2,1-3H3,(H,23,24)/t11-/m1/s1

InChI Key

GIDXZXAABGJBOC-LLVKDONJSA-N

MDL Number (MFCD)

MFCD03545050

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.47

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.053

Distribution Coefficient, logD

-0.046

Water Solubility, LogSw

-2.61

Polar Surface Area

88.988

Acid Dissociation Constant (pKa)

5.31

Base Dissociation Constant (pKb)

-2.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.80

5679-0019 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 5679-0019 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5679-0019?
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What is the minimum amount of 5679-0019 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5679-0019
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5679-0019
  • 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 5679-0019 available by request