C087-0110 Screening compound: ethyl 4-({[3-(pyrrolidin-1-yl)propyl][(thiophen-2-yl)methyl]carbamothioyl}amino)benzoate

C087-0110 Screening compound: ethyl 4-({[3-(pyrrolidin-1-yl)propyl][(thiophen-2-yl)methyl]carbamothioyl}amino)benzoate
C087-0110 Screening compound: ethyl 4-({[3-(pyrrolidin-1-yl)propyl][(thiophen-2-yl)methyl]carbamothioyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C087-0110
ethyl 4-({[3-(pyrrolidin-1-yl)propyl][(thiophen-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

C087-0110

Molecular Formula

C22H29N3O2S2 (C22 H29 N3 O2 S2)

Compound Name

ethyl 4-({[3-(pyrrolidin-1-yl)propyl][(thiophen-2-yl)methyl]carbamothioyl}amino)benzoate

IUPAC name

ethyl 4-({[3-(pyrrolidin-1-yl)propyl][(thiophen-2-yl)methyl]carbamothioyl}amino)benzoate

SMILES

CCOC(c(cc1)ccc1NC(N(CCCN1CCCC1)Cc1cccs1)=S)=O

InChI

InChI=1S/C22H29N3O2S2/c1-2-27-21(26)18-8-10-19(11-9-18)23-22(28)25(17-20-7-5-16-29-20)15-6-14-24-12-3-4-13-24/h5,7-11,16H,2-4,6,12-15,17H2,1H3,(H,23,28)

InChI Key

BYQHESRLNXOMTN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14718111

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.62

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.900

Distribution Coefficient, logD

2.404

Water Solubility, LogSw

-4.37

Polar Surface Area

36.527

Acid Dissociation Constant (pKa)

13.46

Base Dissociation Constant (pKb)

9.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.50

C087-0110 in Drug Discovery

Included in Screening Libraries

Human GPCR Annotated Library (5539 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Selective Target Activity Profiling Library (14702 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 C087-0110 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C087-0110?
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What is the minimum amount of C087-0110 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C087-0110
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C087-0110
  • 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 C087-0110 available by request