3772-1038 Screening compound: ethyl 2-[2-(3-methyl-4-nitrophenoxy)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

3772-1038 Screening compound: ethyl 2-[2-(3-methyl-4-nitrophenoxy)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
3772-1038 Screening compound: ethyl 2-[2-(3-methyl-4-nitrophenoxy)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3772-1038
ethyl 2-[2-(3-methyl-4-nitrophenoxy)acetamido]-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

3772-1038

Molecular Formula

C20H22N2O6S (C20 H22 N2 O6 S)

Compound Name

ethyl 2-[2-(3-methyl-4-nitrophenoxy)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-[2-(3-methyl-4-nitrophenoxy)acetamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(COc(cc2)cc(C)c2[N+]([O-])=O)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C20H22N2O6S/c1-3-27-20(24)18-14-6-4-5-7-16(14)29-19(18)21-17(23)11-28-13-8-9-15(22(25)26)12(2)10-13/h8-10H,3-7,11H2,1-2H3,(H,21,23)

InChI Key

JRLAQLVRICAEQK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02928202

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.47

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

4.616

Distribution Coefficient, logD

2.434

Water Solubility, LogSw

-4.70

Polar Surface Area

84.165

Acid Dissociation Constant (pKa)

5.22

Base Dissociation Constant (pKb)

-3.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

References: we are preparing a list of scientific research reports with 3772-1038 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3772-1038?
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What is the minimum amount of 3772-1038 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3772-1038
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3772-1038
  • 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 3772-1038 available by request