3379-0941 Screening compound: ethyl 4-(2,3-dihydro-1,4-benzodioxin-2-yl)-2-(3,5-dinitrobenzamido)thiophene-3-carboxylate

3379-0941 Screening compound: ethyl 4-(2,3-dihydro-1,4-benzodioxin-2-yl)-2-(3,5-dinitrobenzamido)thiophene-3-carboxylate
3379-0941 Screening compound: ethyl 4-(2,3-dihydro-1,4-benzodioxin-2-yl)-2-(3,5-dinitrobenzamido)thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3379-0941
ethyl 4-(2,3-dihydro-1,4-benzodioxin-2-yl)-2-(3,5-dinitrobenzamido)thiophene-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

3379-0941

Molecular Formula

C22H17N3O9S (C22 H17 N3 O9 S)

Compound Name

ethyl 4-(2,3-dihydro-1,4-benzodioxin-2-yl)-2-(3,5-dinitrobenzamido)thiophene-3-carboxylate

IUPAC name

ethyl 4-(23-dihydro-14-benzodioxin-2-yl)-2-(35-dinitrobenzamido)thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(c2cc([N+]([O-])=O)cc([N+]([O-])=O)c2)=O)scc1C1Oc(cccc2)c2OC1)=O

InChI

InChI=1S/C22H17N3O9S/c1-2-32-22(27)19-15(18-10-33-16-5-3-4-6-17(16)34-18)11-35-21(19)23-20(26)12-7-13(24(28)29)9-14(8-12)25(30)31/h3-9,11,18H,2,10H2,1H3,(H,23,26)/t18-/m0/s1

InChI Key

PEASBTFRSZIZMP-SFHVURJKSA-N

MDL Number (MFCD)

MFCD02642355

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.46

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

4.413

Distribution Coefficient, logD

-0.708

Water Solubility, LogSw

-4.40

Polar Surface Area

125.806

Acid Dissociation Constant (pKa)

2.28

Base Dissociation Constant (pKb)

-9.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

References: we are preparing a list of scientific research reports with 3379-0941 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3379-0941?
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What is the minimum amount of 3379-0941 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3379-0941
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3379-0941
  • 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 3379-0941 available by request