8013-3978 Screening compound: methyl (4Z)-1-(3-methoxypropyl)-2-methyl-5-oxo-4-[(thiophen-2-yl)methylidene]-4,5-dihydro-1H-pyrrole-3-carboxylate

8013-3978 Screening compound: methyl (4Z)-1-(3-methoxypropyl)-2-methyl-5-oxo-4-[(thiophen-2-yl)methylidene]-4,5-dihydro-1H-pyrrole-3-carboxylate
8013-3978 Screening compound: methyl (4Z)-1-(3-methoxypropyl)-2-methyl-5-oxo-4-[(thiophen-2-yl)methylidene]-4,5-dihydro-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3978
methyl (4Z)-1-(3-methoxypropyl)-2-methyl-5-oxo-4-[(thiophen-2-yl)methylidene]-4,5-dihydro-1H-pyrrole-3-carboxylate

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

8013-3978

Molecular Formula

C16H19NO4S (C16 H19 NO4 S)

Compound Name

methyl (4Z)-1-(3-methoxypropyl)-2-methyl-5-oxo-4-[(thiophen-2-yl)methylidene]-4,5-dihydro-1H-pyrrole-3-carboxylate

IUPAC name

methyl (4Z)-1-(3-methoxypropyl)-2-methyl-5-oxo-4-[(thiophen-2-yl)methylidene]-45-dihydro-1H-pyrrole-3-carboxylate

SMILES

CC(N(CCCOC)C1=O)=C(C(OC)=O)/C1=C/c1cccs1

InChI

InChI=1S/C16H19NO4S/c1-11-14(16(19)21-3)13(10-12-6-4-9-22-12)15(18)17(11)7-5-8-20-2/h4,6,9-10H,5,7-8H2,1-3H3

InChI Key

WFWHPVKLTOBKKL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03766464

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

321.4

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.983

Distribution Coefficient, logD

1.983

Water Solubility, LogSw

-2.15

Polar Surface Area

46.721

Acid Dissociation Constant (pKa)

27.67

Base Dissociation Constant (pKb)

-1.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

8013-3978 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Dark Chemical Matter Library (18430 compounds)

Human Proteases Annotated Library (2868 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 8013-3978 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3978?
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What is the minimum amount of 8013-3978 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3978
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3978
  • 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 8013-3978 available by request