2798-0886 Screening compound: 3,4-dimethyl 2-[(2E)-3-(3-nitrophenyl)prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate

2798-0886 Screening compound: 3,4-dimethyl 2-[(2E)-3-(3-nitrophenyl)prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate
2798-0886 Screening compound: 3,4-dimethyl 2-[(2E)-3-(3-nitrophenyl)prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2798-0886
3,4-dimethyl 2-[(2E)-3-(3-nitrophenyl)prop-2-enamido]-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

2798-0886

Molecular Formula

C20H18N2O7S (C20 H18 N2 O7 S)

Compound Name

3,4-dimethyl 2-[(2E)-3-(3-nitrophenyl)prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate

IUPAC name

34-dimethyl 2-[(2E)-3-(3-nitrophenyl)prop-2-enamido]-4H5H6H-cyclopenta[b]thiophene-34-dicarboxylate

SMILES

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

InChI

InChI=1S/C20H18N2O7S/c1-28-19(24)13-7-8-14-16(13)17(20(25)29-2)18(30-14)21-15(23)9-6-11-4-3-5-12(10-11)22(26)27/h3-6,9-10,13H,7-8H2,1-2H3,(H,21,23)/t13-/m0/s1

InChI Key

VTHYDVMQCWLZEO-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD01918285

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.44

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.668

Distribution Coefficient, logD

1.980

Water Solubility, LogSw

-4.22

Polar Surface Area

98.926

Acid Dissociation Constant (pKa)

5.72

Base Dissociation Constant (pKb)

-2.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

2798-0886 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

KRAS-Targeted Library (16000 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 2798-0886 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2798-0886?
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What is the minimum amount of 2798-0886 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2798-0886
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2798-0886
  • 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 2798-0886 available by request