3699-0893 Screening compound: 2-(2,5-dimethyl-3-{[(4E)-3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}-1H-pyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

3699-0893 Screening compound: 2-(2,5-dimethyl-3-{[(4E)-3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}-1H-pyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
3699-0893 Screening compound: 2-(2,5-dimethyl-3-{[(4E)-3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}-1H-pyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3699-0893
2-(2,5-dimethyl-3-{[(4E)-3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}-1H-pyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-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

3699-0893

Molecular Formula

C33H32N4O2S (C33 H32 N4 O2 S)

Compound Name

2-(2,5-dimethyl-3-{[(4E)-3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}-1H-pyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

IUPAC name

2-(25-dimethyl-3-{[(4E)-3-methyl-5-oxo-1-phenyl-45-dihydro-1H-pyrazol-4-ylidene]methyl}-1H-pyrrol-1-yl)-N-(4-methylphenyl)-4567-tetrahydro-1-benzothiophene-3-carboxamide

SMILES

Cc1cc(/C=C(\C(C)=NN2c3ccccc3)/C2=O)c(C)n1-c1c(C(Nc2ccc(C)cc2)=O)c(CCCC2)c2s1

InChI

InChI=1S/C33H32N4O2S/c1-20-14-16-25(17-15-20)34-31(38)30-27-12-8-9-13-29(27)40-33(30)36-21(2)18-24(23(36)4)19-28-22(3)35-37(32(28)39)26-10-6-5-7-11-26/h5-7,10-11,14-19H,8-9,12-13H2,1-4H3,(H,34,38)

InChI Key

ZPQFOVKFIIZXSC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02624422

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

548.71

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.841

Distribution Coefficient, logD

6.841

Water Solubility, LogSw

-5.62

Polar Surface Area

52.332

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

-6.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.20

References: we are preparing a list of scientific research reports with 3699-0893 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3699-0893?
Check Price and Availability of 3699-0893, 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 3699-0893 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3699-0893
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3699-0893
  • 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 3699-0893 available by request