3871-0104 Screening compound: methyl 4-[(4Z)-4-[(5-methylthiophen-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate

3871-0104 Screening compound: methyl 4-[(4Z)-4-[(5-methylthiophen-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
3871-0104 Screening compound: methyl 4-[(4Z)-4-[(5-methylthiophen-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3871-0104
methyl 4-[(4Z)-4-[(5-methylthiophen-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate

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

3871-0104

Molecular Formula

C17H14N2O4S (C17 H14 N2 O4 S)

Compound Name

methyl 4-[(4Z)-4-[(5-methylthiophen-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate

IUPAC name

methyl 4-[(4Z)-4-[(5-methylthiophen-2-yl)methylidene]-35-dioxopyrazolidin-1-yl]benzoate

SMILES

Cc1ccc(/C=C(/C(NN2c(cc3)ccc3C(OC)=O)=O)\C2=O)s1

InChI

InChI=1S/C17H14N2O4S/c1-10-3-8-13(24-10)9-14-15(20)18-19(16(14)21)12-6-4-11(5-7-12)17(22)23-2/h3-9H,1-2H3,(H,18,20)

InChI Key

XSLMEPAJXPTMBZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02232649

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.38

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.805

Distribution Coefficient, logD

2.679

Water Solubility, LogSw

-3.36

Polar Surface Area

64.952

Acid Dissociation Constant (pKa)

7.87

Base Dissociation Constant (pKb)

-1.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

References: we are preparing a list of scientific research reports with 3871-0104 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3871-0104?
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What is the minimum amount of 3871-0104 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3871-0104
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3871-0104
  • 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 3871-0104 available by request