K698-0029 Screening compound: 3-(3-nitrobenzyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

K698-0029 Screening compound: 3-(3-nitrobenzyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
K698-0029 Screening compound: 3-(3-nitrobenzyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K698-0029
3-(3-nitrobenzyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

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

K698-0029

Molecular Formula

C16H13N3O3S (C16 H13 N3 O3 S)

Compound Name

3-(3-nitrobenzyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

IUPAC name

11-[(3-nitrophenyl)methyl]-7-thia-911-diazatricyclo[6.4.0.0^{26}]dodeca-1(8)2(6)9-trien-12-one

SMILES

[O-][N+](c1cccc(CN(C=Nc2c3c(CCC4)c4s2)C3=O)c1)=O

InChI

InChI=1S/C16H13N3O3S/c20-16-14-12-5-2-6-13(12)23-15(14)17-9-18(16)8-10-3-1-4-11(7-10)19(21)22/h1,3-4,7,9H,2,5-6,8H2

InChI Key

UMQHUYAQPZZYCB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02936572

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.36

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.781

Distribution Coefficient, logD

2.781

Water Solubility, LogSw

-3.23

Polar Surface Area

59.909

Acid Dissociation Constant (pKa)

20.09

Base Dissociation Constant (pKb)

-1.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

References: we are preparing a list of scientific research reports with K698-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K698-0029?
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What is the minimum amount of K698-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K698-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K698-0029
  • 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 K698-0029 available by request