3684-0225 Screening compound: 4-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-3-methylbenzoic acid

3684-0225 Screening compound: 4-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-3-methylbenzoic acid
3684-0225 Screening compound: 4-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-3-methylbenzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3684-0225
4-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-3-methylbenzoic acid

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

3684-0225

Molecular Formula

C21H21N3O4S (C21 H21 N3 O4 S)

Compound Name

4-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-3-methylbenzoic acid

IUPAC name

4-{3-[(13-dimethyl-46-dioxo-2-sulfanylidene-13-diazinan-5-ylidene)methyl]-25-dimethyl-1H-pyrrol-1-yl}-3-methylbenzoic acid

SMILES

Cc1cc(C=C(C(N(C)C(N2C)=S)=O)C2=O)c(C)n1-c(cc1)c(C)cc1C(O)=O

InChI

InChI=1S/C21H21N3O4S/c1-11-8-14(20(27)28)6-7-17(11)24-12(2)9-15(13(24)3)10-16-18(25)22(4)21(29)23(5)19(16)26/h6-10H,1-5H3,(H,27,28)

InChI Key

UDOZZFJPASXCKO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02609093

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.318

Distribution Coefficient, logD

-0.076

Water Solubility, LogSw

-2.62

Polar Surface Area

62.590

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

-4.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

References: we are preparing a list of scientific research reports with 3684-0225 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3684-0225?
Check Price and Availability of 3684-0225, 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 3684-0225 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3684-0225
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3684-0225
  • 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 3684-0225 available by request