C794-0988 Screening compound: ethyl 2-[({1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}carbamoyl)amino]benzoate

C794-0988 Screening compound: ethyl 2-[({1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}carbamoyl)amino]benzoate
C794-0988 Screening compound: ethyl 2-[({1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}carbamoyl)amino]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C794-0988
ethyl 2-[({1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}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

C794-0988

Molecular Formula

C22H25N3O3S (C22 H25 N3 O3 S)

Compound Name

ethyl 2-[({1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}carbamoyl)amino]benzoate

IUPAC name

ethyl 2-[({1-[45-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}carbamoyl)amino]benzoate

SMILES

CCOC(c(cccc1)c1NC(NC(C)c1c(-n2cccc2)sc(C)c1C)=O)=O

InChI

InChI=1S/C22H25N3O3S/c1-5-28-21(26)17-10-6-7-11-18(17)24-22(27)23-15(3)19-14(2)16(4)29-20(19)25-12-8-9-13-25/h6-13,15H,5H2,1-4H3,(H2,23,24,27)/t15-/m0/s1

InChI Key

JIBGJORHXCLWIX-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD14796278

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.053

Distribution Coefficient, logD

5.052

Water Solubility, LogSw

-4.56

Polar Surface Area

58.137

Acid Dissociation Constant (pKa)

10.34

Base Dissociation Constant (pKb)

-1.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

C794-0988 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-Inflammatory Library (24602 compounds)

Antiviral Library (67538 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C794-0988 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-0988?
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What is the minimum amount of C794-0988 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-0988
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-0988
  • 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 C794-0988 available by request