8017-9766 Screening compound: ethyl 4-({[4-(4-methoxyphenethyl)piperazino]carbothioyl}amino)benzoate

8017-9766 Screening compound: ethyl 4-({[4-(4-methoxyphenethyl)piperazino]carbothioyl}amino)benzoate
8017-9766 Screening compound: ethyl 4-({[4-(4-methoxyphenethyl)piperazino]carbothioyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-9766
ethyl 4-({[4-(4-methoxyphenethyl)piperazino]carbothioyl}amino)benzoate

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

8017-9766

Molecular Formula

C23H29N3O3S (C23 H29 N3 O3 S)

Compound Name

ethyl 4-({[4-(4-methoxyphenethyl)piperazino]carbothioyl}amino)benzoate

IUPAC name

ethyl 4-({4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioyl}amino)benzoate

SMILES

CCOC(c(cc1)ccc1NC(N1CCN(CCc(cc2)ccc2OC)CC1)=S)=O

InChI

InChI=1S/C23H29N3O3S/c1-3-29-22(27)19-6-8-20(9-7-19)24-23(30)26-16-14-25(15-17-26)13-12-18-4-10-21(28-2)11-5-18/h4-11H,3,12-17H2,1-2H3,(H,24,30)

InChI Key

MQKFHBVDKBHNEU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07021595

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.383

Distribution Coefficient, logD

3.976

Water Solubility, LogSw

-4.03

Polar Surface Area

42.953

Acid Dissociation Constant (pKa)

13.38

Base Dissociation Constant (pKb)

7.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.13

8017-9766 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 8017-9766 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-9766?
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What is the minimum amount of 8017-9766 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-9766
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-9766
  • 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 8017-9766 available by request