V004-5098 Screening compound: N-{2-[4-(2,4-dichlorophenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl}-N-(2-methylpropyl)-3-nitrobenzamide

V004-5098 Screening compound: N-{2-[4-(2,4-dichlorophenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl}-N-(2-methylpropyl)-3-nitrobenzamide
V004-5098 Screening compound: N-{2-[4-(2,4-dichlorophenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl}-N-(2-methylpropyl)-3-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-5098
N-{2-[4-(2,4-dichlorophenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl}-N-(2-methylpropyl)-3-nitrobenzamide

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

V004-5098

Molecular Formula

C26H25Cl2N3O4S (C26 H25 Cl2 N3 O4 S)

Compound Name

N-{2-[4-(2,4-dichlorophenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl}-N-(2-methylpropyl)-3-nitrobenzamide

IUPAC name

N-{2-[4-(24-dichlorophenyl)-4H5H6H7H-thieno[32-c]pyridin-5-yl]-2-oxoethyl}-N-(2-methylpropyl)-3-nitrobenzamide

SMILES

CC(C)CN(CC(N(CCc1c2ccs1)C2c(ccc(Cl)c1)c1Cl)=O)C(c1cc([N+]([O-])=O)ccc1)=O

InChI

InChI=1S/C26H25Cl2N3O4S/c1-16(2)14-29(26(33)17-4-3-5-19(12-17)31(34)35)15-24(32)30-10-8-23-21(9-11-36-23)25(30)20-7-6-18(27)13-22(20)28/h3-7,9,11-13,16,25H,8,10,14-15H2,1-2H3/t25-/m1/s1

InChI Key

BUBMSXQVLKDTRG-RUZDIDTESA-N

MDL Number (MFCD)

MFCD19762055

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

546.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.530

Distribution Coefficient, logD

6.530

Water Solubility, LogSw

-6.32

Polar Surface Area

66.216

Acid Dissociation Constant (pKa)

22.14

Base Dissociation Constant (pKb)

-3.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.80

V004-5098 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V004-5098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-5098?
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What is the minimum amount of V004-5098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-5098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-5098
  • 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 V004-5098 available by request