8012-5530 Screening compound: ethyl 3-acetamido-4,6-dinitro-1-benzothiophene-2-carboxylate

8012-5530 Screening compound: ethyl 3-acetamido-4,6-dinitro-1-benzothiophene-2-carboxylate
8012-5530 Screening compound: ethyl 3-acetamido-4,6-dinitro-1-benzothiophene-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5530
ethyl 3-acetamido-4,6-dinitro-1-benzothiophene-2-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

8012-5530

Molecular Formula

C13H11N3O7S (C13 H11 N3 O7 S)

Compound Name

ethyl 3-acetamido-4,6-dinitro-1-benzothiophene-2-carboxylate

IUPAC name

ethyl 3-acetamido-46-dinitro-1-benzothiophene-2-carboxylate

SMILES

CCOC(c(sc1c2c([N+]([O-])=O)cc([N+]([O-])=O)c1)c2NC(C)=O)=O

InChI

InChI=1S/C13H11N3O7S/c1-3-23-13(18)12-11(14-6(2)17)10-8(16(21)22)4-7(15(19)20)5-9(10)24-12/h4-5H,3H2,1-2H3,(H,14,17)

InChI Key

ISXZFCVWJQJESY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036467

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

353.31

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.594

Distribution Coefficient, logD

0.223

Water Solubility, LogSw

-2.64

Polar Surface Area

110.067

Acid Dissociation Constant (pKa)

6.05

Base Dissociation Constant (pKb)

-3.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

References: we are preparing a list of scientific research reports with 8012-5530 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5530?
Check Price and Availability of 8012-5530, 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 8012-5530 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5530
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5530
  • 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 8012-5530 available by request