Y500-1312 Screening compound: 4-bromo-N-[2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]-1-ethyl-1H-pyrazole-5-carboxamide

Y500-1312 Screening compound: 4-bromo-N-[2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]-1-ethyl-1H-pyrazole-5-carboxamide
Y500-1312 Screening compound: 4-bromo-N-[2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]-1-ethyl-1H-pyrazole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y500-1312
4-bromo-N-[2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]-1-ethyl-1H-pyrazole-5-carboxamide

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

Y500-1312

Molecular Formula

C18H20BrN5O2S (C18 H20 BrN5 O2 S)

Compound Name

4-bromo-N-[2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]-1-ethyl-1H-pyrazole-5-carboxamide

IUPAC name

4-bromo-N-{511-dimethyl-3-oxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-4-yl}-1-ethyl-1H-pyrazole-5-carboxamide

SMILES

CCn1ncc(Br)c1C(NN(C(C)=Nc1c2c(CCC(C)C3)c3s1)C2=O)=O

InChI

InChI=1S/C18H20BrN5O2S/c1-4-23-15(12(19)8-20-23)16(25)22-24-10(3)21-17-14(18(24)26)11-6-5-9(2)7-13(11)27-17/h8-9H,4-7H2,1-3H3,(H,22,25)/t9-/m1/s1

InChI Key

PSLPYYXDTVKESB-SECBINFHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.625

Distribution Coefficient, logD

2.607

Water Solubility, LogSw

-2.71

Polar Surface Area

63.564

Acid Dissociation Constant (pKa)

8.78

Base Dissociation Constant (pKb)

-8.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.44

Y500-1312 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y500-1312 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y500-1312?
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What is the minimum amount of Y500-1312 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y500-1312
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y500-1312
  • 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 Y500-1312 available by request