3379-0930 Screening compound: ethyl 6-cyano-2-(4-nitrobenzamido)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

3379-0930 Screening compound: ethyl 6-cyano-2-(4-nitrobenzamido)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
3379-0930 Screening compound: ethyl 6-cyano-2-(4-nitrobenzamido)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3379-0930
ethyl 6-cyano-2-(4-nitrobenzamido)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

3379-0930

Molecular Formula

C25H21N3O5S (C25 H21 N3 O5 S)

Compound Name

ethyl 6-cyano-2-(4-nitrobenzamido)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 6-cyano-2-(4-nitrobenzamido)-6-phenyl-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(c(cc2)ccc2[N+]([O-])=O)=O)sc(C2)c1CCC2(c1ccccc1)C#N)=O

InChI

InChI=1S/C25H21N3O5S/c1-2-33-24(30)21-19-12-13-25(15-26,17-6-4-3-5-7-17)14-20(19)34-23(21)27-22(29)16-8-10-18(11-9-16)28(31)32/h3-11H,2,12-14H2,1H3,(H,27,29)/t25-/m1/s1

InChI Key

VLKCTFXFFRTRFC-RUZDIDTESA-N

MDL Number (MFCD)

MFCD02642352

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.947

Distribution Coefficient, logD

1.162

Water Solubility, LogSw

-4.82

Polar Surface Area

93.964

Acid Dissociation Constant (pKa)

3.61

Base Dissociation Constant (pKb)

-6.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.00

3379-0930 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3379-0930 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3379-0930?
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What is the minimum amount of 3379-0930 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3379-0930
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3379-0930
  • 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 3379-0930 available by request