8017-9873 Screening compound: N~2~,N~2~-diallyl-5-chloro-4,6-dimethyl-3-{[(E)-3-phenyl-2-propenoyl]amino}thieno[2,3-b]pyridine-2-carboxamide

8017-9873 Screening compound: N~2~,N~2~-diallyl-5-chloro-4,6-dimethyl-3-{[(E)-3-phenyl-2-propenoyl]amino}thieno[2,3-b]pyridine-2-carboxamide
8017-9873 Screening compound: N~2~,N~2~-diallyl-5-chloro-4,6-dimethyl-3-{[(E)-3-phenyl-2-propenoyl]amino}thieno[2,3-b]pyridine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-9873
N~2~,N~2~-diallyl-5-chloro-4,6-dimethyl-3-{[(E)-3-phenyl-2-propenoyl]amino}thieno[2,3-b]pyridine-2-carboxamide

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

8017-9873

Molecular Formula

C25H24ClN3O2S (C25 H24 ClN3 O2 S)

Compound Name

N~2~,N~2~-diallyl-5-chloro-4,6-dimethyl-3-{[(E)-3-phenyl-2-propenoyl]amino}thieno[2,3-b]pyridine-2-carboxamide

IUPAC name

5-chloro-46-dimethyl-3-[(2E)-3-phenylprop-2-enamido]-NN-bis(prop-2-en-1-yl)thieno[23-b]pyridine-2-carboxamide

SMILES

Cc1c(c(NC(/C=C/c2ccccc2)=O)c(C(N(CC=C)CC=C)=O)s2)c2nc(C)c1Cl

InChI

InChI=1S/C25H24ClN3O2S/c1-5-14-29(15-6-2)25(31)23-22(20-16(3)21(26)17(4)27-24(20)32-23)28-19(30)13-12-18-10-8-7-9-11-18/h5-13H,1-2,14-15H2,3-4H3,(H,28,30)

InChI Key

KHACAJFNDIZGKX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07021679

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.731

Distribution Coefficient, logD

5.672

Water Solubility, LogSw

-5.99

Polar Surface Area

48.457

Acid Dissociation Constant (pKa)

8.23

Base Dissociation Constant (pKb)

2.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

8017-9873 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-9873 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8017-9873 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-9873
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-9873
  • 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 8017-9873 available by request