6214-0504 Screening compound: 4-(allyloxy)-N~1~-(3,4-dimethoxybenzyl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)benzamide

6214-0504 Screening compound: 4-(allyloxy)-N~1~-(3,4-dimethoxybenzyl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)benzamide
6214-0504 Screening compound: 4-(allyloxy)-N~1~-(3,4-dimethoxybenzyl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6214-0504
4-(allyloxy)-N~1~-(3,4-dimethoxybenzyl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)benzamide

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

6214-0504

Molecular Formula

C23H27NO6S (C23 H27 NO6 S)

Compound Name

4-(allyloxy)-N~1~-(3,4-dimethoxybenzyl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)benzamide

IUPAC name

N-[(34-dimethoxyphenyl)methyl]-N-(11-dioxo-1lambda6-thiolan-3-yl)-4-(prop-2-en-1-yloxy)benzamide

SMILES

COc(ccc(CN(C(CC1)CS1(=O)=O)C(c(cc1)ccc1OCC=C)=O)c1)c1OC

InChI

InChI=1S/C23H27NO6S/c1-4-12-30-20-8-6-18(7-9-20)23(25)24(19-11-13-31(26,27)16-19)15-17-5-10-21(28-2)22(14-17)29-3/h4-10,14,19H,1,11-13,15-16H2,2-3H3/t19-/m1/s1

InChI Key

DDXVVDJYELPWOL-LJQANCHMSA-N

MDL Number (MFCD)

MFCD04009713

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.065

Distribution Coefficient, logD

2.065

Water Solubility, LogSw

-2.83

Polar Surface Area

66.538

Acid Dissociation Constant (pKa)

20.25

Base Dissociation Constant (pKb)

-5.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.80

6214-0504 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6214-0504 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6214-0504?
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What is the minimum amount of 6214-0504 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6214-0504
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6214-0504
  • 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 6214-0504 available by request