J087-0349 Screening compound: methyl 1-[1,1-dioxo-2-(4-toluidinocarbonyl)-1H-1-benzothiophen-3-yl]-4-piperidinecarboxylate

J087-0349 Screening compound: methyl 1-[1,1-dioxo-2-(4-toluidinocarbonyl)-1H-1-benzothiophen-3-yl]-4-piperidinecarboxylate
J087-0349 Screening compound: methyl 1-[1,1-dioxo-2-(4-toluidinocarbonyl)-1H-1-benzothiophen-3-yl]-4-piperidinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound J087-0349
methyl 1-[1,1-dioxo-2-(4-toluidinocarbonyl)-1H-1-benzothiophen-3-yl]-4-piperidinecarboxylate

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

J087-0349

Molecular Formula

C23H24N2O5S (C23 H24 N2 O5 S)

Compound Name

methyl 1-[1,1-dioxo-2-(4-toluidinocarbonyl)-1H-1-benzothiophen-3-yl]-4-piperidinecarboxylate

IUPAC name

methyl 1-{2-[(4-methylphenyl)carbamoyl]-11-dioxo-1lambda6-benzothiophen-3-yl}piperidine-4-carboxylate

SMILES

Cc(cc1)ccc1NC(C(S(c1c2cccc1)(=O)=O)=C2N(CC1)CCC1C(OC)=O)=O

InChI

InChI=1S/C23H24N2O5S/c1-15-7-9-17(10-8-15)24-22(26)21-20(18-5-3-4-6-19(18)31(21,28)29)25-13-11-16(12-14-25)23(27)30-2/h3-10,16H,11-14H2,1-2H3,(H,24,26)

InChI Key

QRAQIBPSFDLFMZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15080314

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.124

Distribution Coefficient, logD

3.124

Water Solubility, LogSw

-3.62

Polar Surface Area

77.141

Acid Dissociation Constant (pKa)

11.08

Base Dissociation Constant (pKb)

0.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

J087-0349 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with J087-0349 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J087-0349?
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What is the minimum amount of J087-0349 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J087-0349
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J087-0349
  • 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 J087-0349 available by request