5646-1675 Screening compound: 3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-1-[(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl]thiourea

5646-1675 Screening compound: 3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-1-[(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl]thiourea
5646-1675 Screening compound: 3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-1-[(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl]thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 5646-1675
3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-1-[(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl]thiourea

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

5646-1675

Molecular Formula

C21H20N2O3S (C21 H20 N2 O3 S)

Compound Name

3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-1-[(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl]thiourea

IUPAC name

3-(1-oxo-13-dihydro-2-benzofuran-5-yl)-1-[(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl]thiourea

SMILES

CC(C)c1ccc(/C=C/C(NC(Nc(cc2)cc(CO3)c2C3=O)=S)=O)cc1

InChI

InChI=1S/C21H20N2O3S/c1-13(2)15-6-3-14(4-7-15)5-10-19(24)23-21(27)22-17-8-9-18-16(11-17)12-26-20(18)25/h3-11,13H,12H2,1-2H3,(H2,22,23,24,27)

InChI Key

CVAMADPTCARUIG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03307363

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.453

Distribution Coefficient, logD

4.453

Water Solubility, LogSw

-4.36

Polar Surface Area

55.599

Acid Dissociation Constant (pKa)

10.18

Base Dissociation Constant (pKb)

-2.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

5646-1675 in Drug Discovery

Included in Screening Libraries

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

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 5646-1675 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5646-1675?
Check Price and Availability of 5646-1675, 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 5646-1675 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5646-1675
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5646-1675
  • 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 5646-1675 available by request