2798-0861 Screening compound: methyl 2-(2-chloro-5-nitrobenzamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

2798-0861 Screening compound: methyl 2-(2-chloro-5-nitrobenzamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
2798-0861 Screening compound: methyl 2-(2-chloro-5-nitrobenzamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2798-0861
methyl 2-(2-chloro-5-nitrobenzamido)-6-methyl-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

2798-0861

Molecular Formula

C18H17ClN2O5S (C18 H17 ClN2 O5 S)

Compound Name

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

IUPAC name

methyl 2-(2-chloro-5-nitrobenzamido)-6-methyl-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CC(CC1)Cc2c1c(C(OC)=O)c(NC(c(cc(cc1)[N+]([O-])=O)c1Cl)=O)s2

InChI

InChI=1S/C18H17ClN2O5S/c1-9-3-5-11-14(7-9)27-17(15(11)18(23)26-2)20-16(22)12-8-10(21(24)25)4-6-13(12)19/h4,6,8-9H,3,5,7H2,1-2H3,(H,20,22)/t9-/m1/s1

InChI Key

UGNRROYYFLMPMP-SECBINFHSA-N

MDL Number (MFCD)

MFCD02331725

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

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.663

Distribution Coefficient, logD

-1.049

Water Solubility, LogSw

-5.14

Polar Surface Area

77.600

Acid Dissociation Constant (pKa)

1.69

Base Dissociation Constant (pKb)

-8.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

2798-0861 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 2798-0861 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2798-0861?
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What is the minimum amount of 2798-0861 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2798-0861
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2798-0861
  • 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 2798-0861 available by request