4673-0387 Screening compound: ethyl 2-[(E)-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]amino]-5-methylthiophene-3-carboxylate

4673-0387 Screening compound: ethyl 2-[(E)-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]amino]-5-methylthiophene-3-carboxylate
4673-0387 Screening compound: ethyl 2-[(E)-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]amino]-5-methylthiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4673-0387
ethyl 2-[(E)-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]amino]-5-methylthiophene-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

4673-0387

Molecular Formula

C13H13N3O4S2 (C13 H13 N3 O4 S2)

Compound Name

ethyl 2-[(E)-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]amino]-5-methylthiophene-3-carboxylate

IUPAC name

ethyl 2-[(E)-[(46-dioxo-2-sulfanylidene-13-diazinan-5-yl)methylidene]amino]-5-methylthiophene-3-carboxylate

SMILES

CCOC(c1c(/N=C/C(C(NC(N2)=S)=O)C2=O)sc(C)c1)=O

InChI

InChI=1S/C13H13N3O4S2/c1-3-20-12(19)7-4-6(2)22-11(7)14-5-8-9(17)15-13(21)16-10(8)18/h4-5,8H,3H2,1-2H3,(H2,15,16,17,18,21)

InChI Key

BTPSGMALYXWLKB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03063398

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.4

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.278

Distribution Coefficient, logD

-2.260

Water Solubility, LogSw

-2.48

Polar Surface Area

78.573

Acid Dissociation Constant (pKa)

3.86

Base Dissociation Constant (pKb)

-8.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

4673-0387 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Selective Target Activity Profiling Library (14702 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 4673-0387 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4673-0387?
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What is the minimum amount of 4673-0387 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4673-0387
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4673-0387
  • 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 4673-0387 available by request