S553-0032 Screening compound: methyl 3-isothiocyanato-5-methyl-1H-pyrrole-2-carboxylate

S553-0032 Screening compound: methyl 3-isothiocyanato-5-methyl-1H-pyrrole-2-carboxylate
S553-0032 Screening compound: methyl 3-isothiocyanato-5-methyl-1H-pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound S553-0032
methyl 3-isothiocyanato-5-methyl-1H-pyrrole-2-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

S553-0032

Molecular Formula

C8H8N2O2S (C8 H8 N2 O2 S)

Compound Name

methyl 3-isothiocyanato-5-methyl-1H-pyrrole-2-carboxylate

IUPAC name

methyl 3-isothiocyanato-5-methyl-1H-pyrrole-2-carboxylate

SMILES

Cc1cc(N=C=S)c(C(OC)=O)[nH]1

InChI

InChI=1S/C8H8N2O2S/c1-5-3-6(9-4-13)7(10-5)8(11)12-2/h3,10H,1-2H3

InChI Key

PRKDJQGHEQKTOO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD17780410

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

196.23

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.216

Distribution Coefficient, logD

2.216

Water Solubility, LogSw

-2.51

Polar Surface Area

39.636

Acid Dissociation Constant (pKa)

15.43

Base Dissociation Constant (pKb)

-4.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

S553-0032 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with S553-0032 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S553-0032?
Check Price and Availability of S553-0032, 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 S553-0032 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S553-0032
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S553-0032
  • 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 S553-0032 available by request