C794-1038 Screening compound: methyl 4-chloro-2-[({1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}carbamoyl)amino]benzoate

C794-1038 Screening compound: methyl 4-chloro-2-[({1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}carbamoyl)amino]benzoate
C794-1038 Screening compound: methyl 4-chloro-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 C794-1038
methyl 4-chloro-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

C794-1038

Molecular Formula

C21H22ClN3O3S (C21 H22 ClN3 O3 S)

Compound Name

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

IUPAC name

methyl 4-chloro-2-[({1-[45-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}carbamoyl)amino]benzoate

SMILES

CC(c1c(-n2cccc2)sc(C)c1C)NC(Nc(cc(cc1)Cl)c1C(OC)=O)=O

InChI

InChI=1S/C21H22ClN3O3S/c1-12-14(3)29-19(25-9-5-6-10-25)18(12)13(2)23-21(27)24-17-11-15(22)7-8-16(17)20(26)28-4/h5-11,13H,1-4H3,(H2,23,24,27)/t13-/m0/s1

InChI Key

JLVVGESCSCWCBT-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD14796324

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.94

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.004

Distribution Coefficient, logD

4.968

Water Solubility, LogSw

-5.03

Polar Surface Area

58.557

Acid Dissociation Constant (pKa)

8.46

Base Dissociation Constant (pKb)

-1.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

C794-1038 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 C794-1038 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-1038?
Check Price and Availability of C794-1038, 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 C794-1038 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-1038
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-1038
  • 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 C794-1038 available by request