3002-0453 Screening compound: 3,4-dimethyl 2-(3-nitrobenzamido)-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate

3002-0453 Screening compound: 3,4-dimethyl 2-(3-nitrobenzamido)-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate
3002-0453 Screening compound: 3,4-dimethyl 2-(3-nitrobenzamido)-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3002-0453
3,4-dimethyl 2-(3-nitrobenzamido)-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate

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

3002-0453

Molecular Formula

C18H16N2O7S (C18 H16 N2 O7 S)

Compound Name

3,4-dimethyl 2-(3-nitrobenzamido)-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate

IUPAC name

34-dimethyl 2-(3-nitrobenzamido)-4H5H6H-cyclopenta[b]thiophene-34-dicarboxylate

SMILES

COC(C(CC1)c2c1sc(NC(c1cc([N+]([O-])=O)ccc1)=O)c2C(OC)=O)=O

InChI

InChI=1S/C18H16N2O7S/c1-26-17(22)11-6-7-12-13(11)14(18(23)27-2)16(28-12)19-15(21)9-4-3-5-10(8-9)20(24)25/h3-5,8,11H,6-7H2,1-2H3,(H,19,21)/t11-/m0/s1

InChI Key

YKURBSSUYWJYME-NSHDSACASA-N

MDL Number (MFCD)

MFCD02081134

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.4

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.913

Distribution Coefficient, logD

-1.365

Water Solubility, LogSw

-3.62

Polar Surface Area

99.140

Acid Dissociation Constant (pKa)

3.12

Base Dissociation Constant (pKb)

-9.11

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.80

3002-0453 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 3002-0453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3002-0453?
Check Price and Availability of 3002-0453, 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 3002-0453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3002-0453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3002-0453
  • 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 3002-0453 available by request