2798-0845 Screening compound: methyl 6-methyl-2-[2-(4-nitrophenoxy)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

2798-0845 Screening compound: methyl 6-methyl-2-[2-(4-nitrophenoxy)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
2798-0845 Screening compound: methyl 6-methyl-2-[2-(4-nitrophenoxy)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2798-0845
methyl 6-methyl-2-[2-(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

2798-0845

Molecular Formula

C19H20N2O6S (C19 H20 N2 O6 S)

Compound Name

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

IUPAC name

methyl 6-methyl-2-[2-(4-nitrophenoxy)acetamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CC(CC1)Cc2c1c(C(OC)=O)c(NC(COc(cc1)ccc1[N+]([O-])=O)=O)s2

InChI

InChI=1S/C19H20N2O6S/c1-11-3-8-14-15(9-11)28-18(17(14)19(23)26-2)20-16(22)10-27-13-6-4-12(5-7-13)21(24)25/h4-7,11H,3,8-10H2,1-2H3,(H,20,22)/t11-/m1/s1

InChI Key

WAQXGTAIAQYBKK-LLVKDONJSA-N

MDL Number (MFCD)

MFCD01918282

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.44

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.124

Distribution Coefficient, logD

1.942

Water Solubility, LogSw

-4.39

Polar Surface Area

84.886

Acid Dissociation Constant (pKa)

5.22

Base Dissociation Constant (pKb)

-3.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.80

References: we are preparing a list of scientific research reports with 2798-0845 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2798-0845?
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What is the minimum amount of 2798-0845 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2798-0845
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2798-0845
  • 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 2798-0845 available by request