C200-5903 Screening compound: methyl 3-isothiocyanato-4-phenyl-1H-pyrrole-2-carboxylate

C200-5903 Screening compound: methyl 3-isothiocyanato-4-phenyl-1H-pyrrole-2-carboxylate
C200-5903 Screening compound: methyl 3-isothiocyanato-4-phenyl-1H-pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C200-5903
methyl 3-isothiocyanato-4-phenyl-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

C200-5903

Molecular Formula

C13H10N2O2S (C13 H10 N2 O2 S)

Compound Name

methyl 3-isothiocyanato-4-phenyl-1H-pyrrole-2-carboxylate

IUPAC name

methyl 3-isothiocyanato-4-phenyl-1H-pyrrole-2-carboxylate

SMILES

COC(c([nH]cc1-c2ccccc2)c1N=C=S)=O

InChI

InChI=1S/C13H10N2O2S/c1-17-13(16)12-11(15-8-18)10(7-14-12)9-5-3-2-4-6-9/h2-7,14H,1H3

InChI Key

MZULKXDZYVRDQF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14728006

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

258.3

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.811

Distribution Coefficient, logD

3.811

Water Solubility, LogSw

-4.09

Polar Surface Area

39.382

Acid Dissociation Constant (pKa)

14.76

Base Dissociation Constant (pKb)

-4.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

C200-5903 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with C200-5903 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C200-5903?
Check Price and Availability of C200-5903, 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 C200-5903 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C200-5903
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C200-5903
  • 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 C200-5903 available by request