C798-0080 Screening compound: ethyl 3-{[(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamoyl]amino}benzoate

C798-0080 Screening compound: ethyl 3-{[(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamoyl]amino}benzoate
C798-0080 Screening compound: ethyl 3-{[(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamoyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C798-0080
ethyl 3-{[(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamoyl]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

C798-0080

Molecular Formula

C18H20N2O3S (C18 H20 N2 O3 S)

Compound Name

ethyl 3-{[(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamoyl]amino}benzoate

IUPAC name

ethyl 3-{[(4567-tetrahydro-1-benzothiophen-3-yl)carbamoyl]amino}benzoate

SMILES

CCOC(c1cccc(NC(Nc2csc3c2CCCC3)=O)c1)=O

InChI

InChI=1S/C18H20N2O3S/c1-2-23-17(21)12-6-5-7-13(10-12)19-18(22)20-15-11-24-16-9-4-3-8-14(15)16/h5-7,10-11H,2-4,8-9H2,1H3,(H2,19,20,22)

InChI Key

NWTGGBDDIXBICR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14798891

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.072

Distribution Coefficient, logD

5.072

Water Solubility, LogSw

-4.67

Polar Surface Area

53.536

Acid Dissociation Constant (pKa)

12.61

Base Dissociation Constant (pKb)

-2.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C798-0080 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

SH2 Library (10483 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C798-0080 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C798-0080?
Check Price and Availability of C798-0080, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C798-0080 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C798-0080
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C798-0080
  • 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 C798-0080 available by request