1786-0110 Screening compound: ethyl 2-(2-chloro-5-nitrobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

1786-0110 Screening compound: ethyl 2-(2-chloro-5-nitrobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
1786-0110 Screening compound: ethyl 2-(2-chloro-5-nitrobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1786-0110
ethyl 2-(2-chloro-5-nitrobenzamido)-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

1786-0110

Molecular Formula

C18H17ClN2O5S (C18 H17 ClN2 O5 S)

Compound Name

ethyl 2-(2-chloro-5-nitrobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-(2-chloro-5-nitrobenzamido)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(c(cc(cc2)[N+]([O-])=O)c2Cl)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C18H17ClN2O5S/c1-2-26-18(23)15-11-5-3-4-6-14(11)27-17(15)20-16(22)12-9-10(21(24)25)7-8-13(12)19/h7-9H,2-6H2,1H3,(H,20,22)

InChI Key

DEYAMPVZZQQXFD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01077698

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.86

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.612

Distribution Coefficient, logD

-1.101

Water Solubility, LogSw

-5.08

Polar Surface Area

77.180

Acid Dissociation Constant (pKa)

1.69

Base Dissociation Constant (pKb)

-8.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

1786-0110 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 1786-0110 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1786-0110?
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What is the minimum amount of 1786-0110 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1786-0110
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1786-0110
  • 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 1786-0110 available by request