5493-0036 Screening compound: methyl 3-({2-[(5-ethyl-4,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl)sulfanyl]acetyl}amino)benzoate

5493-0036 Screening compound: methyl 3-({2-[(5-ethyl-4,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl)sulfanyl]acetyl}amino)benzoate
5493-0036 Screening compound: methyl 3-({2-[(5-ethyl-4,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl)sulfanyl]acetyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5493-0036
methyl 3-({2-[(5-ethyl-4,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl)sulfanyl]acetyl}amino)benzoate

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

5493-0036

Molecular Formula

C16H17N3O5S (C16 H17 N3 O5 S)

Compound Name

methyl 3-({2-[(5-ethyl-4,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl)sulfanyl]acetyl}amino)benzoate

IUPAC name

methyl 3-{2-[(5-ethyl-46-dioxo-1456-tetrahydropyrimidin-2-yl)sulfanyl]acetamido}benzoate

SMILES

CCC(C(NC(SCC(Nc1cc(C(OC)=O)ccc1)=O)=N1)=O)C1=O

InChI

InChI=1S/C16H17N3O5S/c1-3-11-13(21)18-16(19-14(11)22)25-8-12(20)17-10-6-4-5-9(7-10)15(23)24-2/h4-7,11H,3,8H2,1-2H3,(H,17,20)(H,18,19,21,22)

InChI Key

POLPOJXXPRKRNB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14710613

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.39

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.454

Distribution Coefficient, logD

-3.730

Water Solubility, LogSw

-2.50

Polar Surface Area

92.618

Acid Dissociation Constant (pKa)

2.22

Base Dissociation Constant (pKb)

-2.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.25

References: we are preparing a list of scientific research reports with 5493-0036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5493-0036?
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What is the minimum amount of 5493-0036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5493-0036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5493-0036
  • 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 5493-0036 available by request