3657-1736 Screening compound: 5-{[1-(2-ethyl-6-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

3657-1736 Screening compound: 5-{[1-(2-ethyl-6-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione
3657-1736 Screening compound: 5-{[1-(2-ethyl-6-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3657-1736
5-{[1-(2-ethyl-6-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

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

3657-1736

Molecular Formula

C20H21N3O2S (C20 H21 N3 O2 S)

Compound Name

5-{[1-(2-ethyl-6-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

5-{[1-(2-ethyl-6-methylphenyl)-25-dimethyl-1H-pyrrol-3-yl]methylidene}-2-sulfanylidene-13-diazinane-46-dione

SMILES

CCc(cccc1C)c1-n1c(C)c(C=C(C(NC(N2)=S)=O)C2=O)cc1C

InChI

InChI=1S/C20H21N3O2S/c1-5-14-8-6-7-11(2)17(14)23-12(3)9-15(13(23)4)10-16-18(24)21-20(26)22-19(16)25/h6-10H,5H2,1-4H3,(H2,21,22,24,25,26)

InChI Key

ORQCKUGAWDZSNE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02624000

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.963

Distribution Coefficient, logD

3.838

Water Solubility, LogSw

-4.06

Polar Surface Area

51.689

Acid Dissociation Constant (pKa)

7.88

Base Dissociation Constant (pKb)

-2.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

3657-1736 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3657-1736 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3657-1736?
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What is the minimum amount of 3657-1736 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3657-1736
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3657-1736
  • 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 3657-1736 available by request