3172-0191 Screening compound: butyl 3-{5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl}benzoate

3172-0191 Screening compound: butyl 3-{5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl}benzoate
3172-0191 Screening compound: butyl 3-{5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3172-0191
butyl 3-{5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-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

3172-0191

Molecular Formula

C20H18N2O5S (C20 H18 N2 O5 S)

Compound Name

butyl 3-{5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl}benzoate

IUPAC name

butyl 3-{5-[(46-dioxo-2-sulfanylidene-13-diazinan-5-ylidene)methyl]furan-2-yl}benzoate

SMILES

CCCCOC(c1cccc(-c2ccc(C=C(C(NC(N3)=S)=O)C3=O)o2)c1)=O

InChI

InChI=1S/C20H18N2O5S/c1-2-3-9-26-19(25)13-6-4-5-12(10-13)16-8-7-14(27-16)11-15-17(23)21-20(28)22-18(15)24/h4-8,10-11H,2-3,9H2,1H3,(H2,21,22,23,24,28)

InChI Key

FVWGQLJJXXHNAU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01785252

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.44

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.600

Distribution Coefficient, logD

4.162

Water Solubility, LogSw

-4.50

Polar Surface Area

78.243

Acid Dissociation Constant (pKa)

7.16

Base Dissociation Constant (pKb)

-10.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

3172-0191 in Drug Discovery

Included in Screening Libraries

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 3172-0191 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3172-0191?
Check Price and Availability of 3172-0191, 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 3172-0191 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3172-0191
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3172-0191
  • 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 3172-0191 available by request