V021-0827 Screening compound: N-(2-{4-[(3-fluorophenoxy)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}-2-oxoethyl)-N-(2-methylbutyl)-2H-1,3-benzodioxole-5-carboxamide

V021-0827 Screening compound: N-(2-{4-[(3-fluorophenoxy)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}-2-oxoethyl)-N-(2-methylbutyl)-2H-1,3-benzodioxole-5-carboxamide
V021-0827 Screening compound: N-(2-{4-[(3-fluorophenoxy)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}-2-oxoethyl)-N-(2-methylbutyl)-2H-1,3-benzodioxole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V021-0827
N-(2-{4-[(3-fluorophenoxy)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}-2-oxoethyl)-N-(2-methylbutyl)-2H-1,3-benzodioxole-5-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

V021-0827

Molecular Formula

C29H31FN2O5S (C29 H31 FN2 O5 S)

Compound Name

N-(2-{4-[(3-fluorophenoxy)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}-2-oxoethyl)-N-(2-methylbutyl)-2H-1,3-benzodioxole-5-carboxamide

IUPAC name

N-(2-{4-[(3-fluorophenoxy)methyl]-4H5H6H7H-thieno[32-c]pyridin-5-yl}-2-oxoethyl)-N-(2-methylbutyl)-2H-13-benzodioxole-5-carboxamide

SMILES

CCC(C)CN(CC(N(CC1)C(COc2cc(F)ccc2)c2c1scc2)=O)C(c(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C29H31FN2O5S/c1-3-19(2)15-31(29(34)20-7-8-25-26(13-20)37-18-36-25)16-28(33)32-11-9-27-23(10-12-38-27)24(32)17-35-22-6-4-5-21(30)14-22/h4-8,10,12-14,19,24H,3,9,11,15-18H2,1-2H3

InChI Key

ZJOOXVHRXMAREX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19866867

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

538.64

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.705

Distribution Coefficient, logD

5.705

Water Solubility, LogSw

-5.53

Polar Surface Area

57.402

Acid Dissociation Constant (pKa)

22.72

Base Dissociation Constant (pKb)

0.30

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

37.90

V021-0827 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with V021-0827 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of V021-0827 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V021-0827
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V021-0827
  • 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 V021-0827 available by request