Y040-5977 Screening compound: N-(2-methoxyethyl)-2-(1H-1,2,3,4-tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Y040-5977 Screening compound: N-(2-methoxyethyl)-2-(1H-1,2,3,4-tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Y040-5977 Screening compound: N-(2-methoxyethyl)-2-(1H-1,2,3,4-tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-5977
N-(2-methoxyethyl)-2-(1H-1,2,3,4-tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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

Y040-5977

Molecular Formula

C13H17N5O2S (C13 H17 N5 O2 S)

Compound Name

N-(2-methoxyethyl)-2-(1H-1,2,3,4-tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

IUPAC name

N-(2-methoxyethyl)-2-(1H-1234-tetrazol-1-yl)-4567-tetrahydro-1-benzothiophene-3-carboxamide

SMILES

COCCNC(c1c(-n2nnnc2)sc2c1CCCC2)=O

InChI

InChI=1S/C13H17N5O2S/c1-20-7-6-14-12(19)11-9-4-2-3-5-10(9)21-13(11)18-8-15-16-17-18/h8H,2-7H2,1H3,(H,14,19)

InChI Key

VCMNVEAGLDQJAA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12214483

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

307.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.621

Distribution Coefficient, logD

1.621

Water Solubility, LogSw

-2.05

Polar Surface Area

73.862

Acid Dissociation Constant (pKa)

14.40

Base Dissociation Constant (pKb)

-0.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

53.85

Y040-5977 in Drug Discovery

Included in Screening Libraries

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

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with Y040-5977 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-5977?
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What is the minimum amount of Y040-5977 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-5977
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-5977
  • 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 Y040-5977 available by request