Y501-9031 Screening compound: 7-{[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Y501-9031 Screening compound: 7-{[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Chemical Structure Depiction of ChemDiv screening compound Y501-9031
7-{[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic 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

Y501-9031

Molecular Formula

C17H17ClN6O4S3 (C17 H17 ClN6 O4 S3)

Compound Name

7-{[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

IUPAC name

7-(4-chloro-13-dimethyl-1H-pyrazole-5-amido)-3-{[(5-methyl-134-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES

Cc1nn(C)c(C(NC(C2SCC(CSc3nnc(C)s3)=C(C(O)=O)N22)C2=O)=O)c1Cl

InChI

InChI=1S/C17H17ClN6O4S3/c1-6-9(18)12(23(3)22-6)13(25)19-10-14(26)24-11(16(27)28)8(4-29-15(10)24)5-30-17-21-20-7(2)31-17/h10,15H,4-5H2,1-3H3,(H,19,25)(H,27,28)

InChI Key

NREKQWVIVINMIT-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

501.01

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.490

Distribution Coefficient, logD

-4.772

Water Solubility, LogSw

-2.50

Polar Surface Area

105.986

Acid Dissociation Constant (pKa)

2.14

Base Dissociation Constant (pKb)

-7.81

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

41.18

References: we are preparing a list of scientific research reports with Y501-9031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y501-9031?
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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y501-9031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y501-9031
  • 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 Y501-9031 available by request