K061-0698 Screening compound: ethyl 6-methyl-2-[2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

K061-0698 Screening compound: ethyl 6-methyl-2-[2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
K061-0698 Screening compound: ethyl 6-methyl-2-[2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K061-0698
ethyl 6-methyl-2-[2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamido]-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

K061-0698

Molecular Formula

C16H19N5O5S (C16 H19 N5 O5 S)

Compound Name

ethyl 6-methyl-2-[2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 6-methyl-2-[2-(3-nitro-1H-124-triazol-1-yl)acetamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(Cn(cn2)nc2[N+]([O-])=O)=O)sc2c1CCC(C)C2)=O

InChI

InChI=1S/C16H19N5O5S/c1-3-26-15(23)13-10-5-4-9(2)6-11(10)27-14(13)18-12(22)7-20-8-17-16(19-20)21(24)25/h8-9H,3-7H2,1-2H3,(H,18,22)/t9-/m1/s1

InChI Key

FQBZLPDNTSBTND-SECBINFHSA-N

MDL Number (MFCD)

MFCD01244435

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.42

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.849

Distribution Coefficient, logD

0.730

Water Solubility, LogSw

-3.33

Polar Surface Area

100.252

Acid Dissociation Constant (pKa)

5.28

Base Dissociation Constant (pKb)

-3.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

K061-0698 in Drug Discovery

Included in Screening Libraries

Serine Proteases Inhibitors Library (32732 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with K061-0698 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K061-0698?
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What is the minimum amount of K061-0698 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K061-0698
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K061-0698
  • 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 K061-0698 available by request