C794-0998 Screening compound: 3-{1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}-1-(2-methoxy-5-methylphenyl)urea

C794-0998 Screening compound: 3-{1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}-1-(2-methoxy-5-methylphenyl)urea
C794-0998 Screening compound: 3-{1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}-1-(2-methoxy-5-methylphenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C794-0998
3-{1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}-1-(2-methoxy-5-methylphenyl)urea

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

C794-0998

Molecular Formula

C21H25N3O2S (C21 H25 N3 O2 S)

Compound Name

3-{1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}-1-(2-methoxy-5-methylphenyl)urea

IUPAC name

3-{1-[45-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]ethyl}-1-(2-methoxy-5-methylphenyl)urea

SMILES

CC(c1c(-n2cccc2)sc(C)c1C)NC(Nc(cc(C)cc1)c1OC)=O

InChI

InChI=1S/C21H25N3O2S/c1-13-8-9-18(26-5)17(12-13)23-21(25)22-15(3)19-14(2)16(4)27-20(19)24-10-6-7-11-24/h6-12,15H,1-5H3,(H2,22,23,25)/t15-/m0/s1

InChI Key

GSUBXYCJQIXDBT-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD14796287

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.51

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.621

Distribution Coefficient, logD

4.621

Water Solubility, LogSw

-4.39

Polar Surface Area

45.014

Acid Dissociation Constant (pKa)

12.98

Base Dissociation Constant (pKb)

1.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

C794-0998 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

CNS targets activity set (6557 compounds)

Human Transcription Factors Annotated Library (5098 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 C794-0998 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C794-0998 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-0998
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-0998
  • 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 C794-0998 available by request