5381-0092 Screening compound: 2-(5-hydroxy-2-nitrophenyl)-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol

5381-0092 Screening compound: 2-(5-hydroxy-2-nitrophenyl)-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
5381-0092 Screening compound: 2-(5-hydroxy-2-nitrophenyl)-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 5381-0092
2-(5-hydroxy-2-nitrophenyl)-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol

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

5381-0092

Molecular Formula

C16H16N4O4S (C16 H16 N4 O4 S)

Compound Name

2-(5-hydroxy-2-nitrophenyl)-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol

IUPAC name

5-(5-hydroxy-2-nitrophenyl)-11-methyl-8-thia-4611-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)3-trien-3-ol

SMILES

CN(CC1)Cc2c1c(C(O)=NC(c(cc(cc1)O)c1[N+]([O-])=O)N1)c1s2

InChI

InChI=1S/C16H16N4O4S/c1-19-5-4-9-12(7-19)25-16-13(9)15(22)17-14(18-16)10-6-8(21)2-3-11(10)20(23)24/h2-3,6,14,18,21H,4-5,7H2,1H3,(H,17,22)/t14-/m1/s1

InChI Key

RYQQMBMIOLYZOT-CQSZACIVSA-N

MDL Number (MFCD)

MFCD14710517

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.39

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.652

Distribution Coefficient, logD

1.652

Water Solubility, LogSw

-2.29

Polar Surface Area

89.717

Acid Dissociation Constant (pKa)

6.25

Base Dissociation Constant (pKb)

7.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.30

5381-0092 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 5381-0092 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5381-0092?
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What is the minimum amount of 5381-0092 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5381-0092
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5381-0092
  • 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 5381-0092 available by request