5145-4937 Screening compound: 3-butyl-1-{4-[(E)-[(thiophen-2-yl)methylidene]amino]benzenesulfonyl}urea

5145-4937 Screening compound: 3-butyl-1-{4-[(E)-[(thiophen-2-yl)methylidene]amino]benzenesulfonyl}urea
5145-4937 Screening compound: 3-butyl-1-{4-[(E)-[(thiophen-2-yl)methylidene]amino]benzenesulfonyl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound 5145-4937
3-butyl-1-{4-[(E)-[(thiophen-2-yl)methylidene]amino]benzenesulfonyl}urea

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

5145-4937

Molecular Formula

C16H19N3O3S2 (C16 H19 N3 O3 S2)

Compound Name

3-butyl-1-{4-[(E)-[(thiophen-2-yl)methylidene]amino]benzenesulfonyl}urea

IUPAC name

3-butyl-1-{4-[(E)-[(thiophen-2-yl)methylidene]amino]benzenesulfonyl}urea

SMILES

CCCCNC(NS(c(cc1)ccc1/N=C/c1cccs1)(=O)=O)=O

InChI

InChI=1S/C16H19N3O3S2/c1-2-3-10-17-16(20)19-24(21,22)15-8-6-13(7-9-15)18-12-14-5-4-11-23-14/h4-9,11-12H,2-3,10H2,1H3,(H2,17,19,20)

InChI Key

HISZPWWZUGFOKW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01990154

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

365.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.962

Distribution Coefficient, logD

0.659

Water Solubility, LogSw

-3.47

Polar Surface Area

74.860

Acid Dissociation Constant (pKa)

5.10

Base Dissociation Constant (pKb)

2.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

5145-4937 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 5145-4937 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5145-4937?
Check Price and Availability of 5145-4937, 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 5145-4937 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5145-4937
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5145-4937
  • 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 5145-4937 available by request