C087-0129 Screening compound: ethyl 4-({[2-(azepan-1-yl)ethyl][(furan-2-yl)methyl]carbamothioyl}amino)benzoate

C087-0129 Screening compound: ethyl 4-({[2-(azepan-1-yl)ethyl][(furan-2-yl)methyl]carbamothioyl}amino)benzoate
C087-0129 Screening compound: ethyl 4-({[2-(azepan-1-yl)ethyl][(furan-2-yl)methyl]carbamothioyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C087-0129
ethyl 4-({[2-(azepan-1-yl)ethyl][(furan-2-yl)methyl]carbamothioyl}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

C087-0129

Molecular Formula

C23H31N3O3S (C23 H31 N3 O3 S)

Compound Name

ethyl 4-({[2-(azepan-1-yl)ethyl][(furan-2-yl)methyl]carbamothioyl}amino)benzoate

IUPAC name

ethyl 4-({[2-(azepan-1-yl)ethyl][(furan-2-yl)methyl]carbamothioyl}amino)benzoate

SMILES

CCOC(c(cc1)ccc1NC(N(CCN1CCCCCC1)Cc1ccco1)=S)=O

InChI

InChI=1S/C23H31N3O3S/c1-2-28-22(27)19-9-11-20(12-10-19)24-23(30)26(18-21-8-7-17-29-21)16-15-25-13-5-3-4-6-14-25/h7-12,17H,2-6,13-16,18H2,1H3,(H,24,30)

InChI Key

JAACPTLVSQHMPO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14718120

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.062

Distribution Coefficient, logD

2.237

Water Solubility, LogSw

-4.33

Polar Surface Area

43.222

Acid Dissociation Constant (pKa)

13.46

Base Dissociation Constant (pKb)

10.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.80

C087-0129 in Drug Discovery

Included in Screening Libraries

Human GPCR Annotated Library (5539 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C087-0129 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C087-0129?
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What is the minimum amount of C087-0129 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C087-0129
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C087-0129
  • 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 C087-0129 available by request